REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPKVFITRE IPEVGIKMLE DEFEVEVWGD EKEIPREILL KKVKEVDALV DATA SEQUENCE TMLSERIDKE VFENAPKLRI VANYAVGYDN IDIEEATKRG IYVTNTPDVL DATA SEQUENCE TDATADLAFA LLLATARHVV KGDRFVRSGE WKKRGVAWHP KWFLGYDVYG DATA SEQUENCE KTIGIIGLGR IGQAIAKRAK GFNMRILYYS RTRKEEVERE LNAEFKPLED DATA SEQUENCE LLRESDFVVL AVPLTRETYH LINEERLKLM KKTAILINIA RGKVVDTNAL DATA SEQUENCE VKALKEGWIA GAGLDVFEEE PYYNEELFKL DNVVLTPHIG SASFGAREGM DATA SEQUENCE AELVAKNLIA FKRGEIPPTL VNREVIKIRK PGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 0.807 121.087 120.400 -0.201 0.000 2.021 2 K HA 0.272 4.580 4.320 -0.019 0.000 0.205 2 K C -1.531 174.908 176.600 -0.268 0.000 1.047 2 K CA 0.890 57.059 56.287 -0.197 0.000 0.943 2 K CB -1.188 31.197 32.500 -0.192 0.000 0.725 2 K HN 0.319 nan 8.250 nan 0.000 0.439 3 P HA -0.054 nan 4.420 nan 0.000 0.266 3 P C -0.537 176.600 177.300 -0.270 0.000 1.186 3 P CA 0.760 63.475 63.100 -0.643 0.000 0.767 3 P CB 0.395 31.203 31.700 -1.486 0.000 0.820 4 K N 1.087 121.457 120.400 -0.050 0.000 2.182 4 K HA 0.620 4.929 4.320 -0.019 0.000 0.262 4 K C -1.180 175.614 176.600 0.325 0.000 0.957 4 K CA -0.914 55.459 56.287 0.143 0.000 0.842 4 K CB 2.069 34.631 32.500 0.103 0.000 1.099 4 K HN 0.152 nan 8.250 nan 0.000 0.438 5 V N 5.011 125.136 119.914 0.351 0.000 2.569 5 V HA 0.420 4.529 4.120 -0.019 0.000 0.301 5 V C -1.796 174.453 176.094 0.258 0.000 1.044 5 V CA -0.796 61.685 62.300 0.301 0.000 0.874 5 V CB 1.140 33.049 31.823 0.144 0.000 1.002 5 V HN 0.675 nan 8.190 nan 0.000 0.424 6 F N 7.680 127.687 119.950 0.095 0.000 2.404 6 F HA 0.668 5.184 4.527 -0.019 0.000 0.354 6 F C -0.167 175.665 175.800 0.053 0.000 1.122 6 F CA -1.006 57.040 58.000 0.078 0.000 1.080 6 F CB 1.164 40.212 39.000 0.079 0.000 1.131 6 F HN 0.431 nan 8.300 nan 0.000 0.471 7 I N 6.693 126.950 120.570 -0.521 0.000 2.306 7 I HA 0.091 4.249 4.170 -0.019 0.000 0.288 7 I C 1.260 176.980 176.117 -0.661 0.000 1.036 7 I CA -0.240 60.794 61.300 -0.442 0.000 1.221 7 I CB 1.557 39.400 38.000 -0.262 0.000 1.385 7 I HN 0.777 nan 8.210 nan 0.000 0.472 8 T N 2.529 116.786 114.554 -0.495 0.000 2.822 8 T HA -0.172 4.166 4.350 -0.019 0.000 0.270 8 T C 0.908 175.545 174.700 -0.105 0.000 1.064 8 T CA 1.171 63.066 62.100 -0.342 0.000 1.131 8 T CB -0.028 68.743 68.868 -0.160 0.000 0.858 8 T HN 0.516 nan 8.240 nan 0.000 0.483 9 R N 0.378 120.817 120.500 -0.102 0.000 2.710 9 R HA 0.385 4.713 4.340 -0.019 0.000 0.270 9 R C -1.627 174.615 176.300 -0.097 0.000 1.021 9 R CA -0.750 55.349 56.100 -0.002 0.000 0.889 9 R CB 1.294 31.597 30.300 0.004 0.000 1.243 9 R HN 0.303 nan 8.270 nan 0.000 0.464 10 E N 4.548 124.710 120.200 -0.062 0.000 2.238 10 E HA 0.088 4.426 4.350 -0.019 0.000 0.264 10 E C -0.279 176.235 176.600 -0.143 0.000 1.136 10 E CA -0.150 56.193 56.400 -0.095 0.000 0.929 10 E CB 0.182 29.846 29.700 -0.061 0.000 1.010 10 E HN 0.423 nan 8.360 nan 0.000 0.440 11 I N 2.089 122.530 120.570 -0.216 0.000 2.910 11 I HA 0.566 4.724 4.170 -0.019 0.000 0.310 11 I C -2.567 173.455 176.117 -0.158 0.000 1.043 11 I CA -2.860 58.258 61.300 -0.303 0.000 1.053 11 I CB 0.483 38.053 38.000 -0.716 0.000 1.242 11 I HN 0.299 nan 8.210 nan 0.000 0.452 12 P HA -0.112 nan 4.420 nan 0.000 0.261 12 P C 0.502 177.791 177.300 -0.018 0.000 1.140 12 P CA 0.768 63.866 63.100 -0.003 0.000 0.757 12 P CB 0.412 32.149 31.700 0.062 0.000 0.735 13 E N 3.613 123.811 120.200 -0.004 0.000 2.130 13 E HA -0.191 4.147 4.350 -0.019 0.000 0.196 13 E C 1.671 178.271 176.600 0.000 0.000 0.998 13 E CA 1.319 57.715 56.400 -0.007 0.000 0.806 13 E CB -0.716 28.984 29.700 0.001 0.000 0.738 13 E HN 0.262 nan 8.360 nan 0.000 0.459 14 V N -0.290 119.633 119.914 0.015 0.000 2.380 14 V HA -0.248 3.861 4.120 -0.019 0.000 0.251 14 V C 1.874 177.977 176.094 0.017 0.000 1.063 14 V CA 2.578 64.891 62.300 0.021 0.000 1.055 14 V CB -0.755 31.089 31.823 0.036 0.000 0.657 14 V HN 0.450 nan 8.190 nan 0.000 0.455 15 G N -0.247 108.558 108.800 0.008 0.000 2.404 15 G HA2 -0.120 3.828 3.960 -0.019 0.000 0.213 15 G HA3 -0.120 3.828 3.960 -0.019 0.000 0.213 15 G C 1.457 176.343 174.900 -0.023 0.000 1.189 15 G CA 0.839 45.936 45.100 -0.005 0.000 0.796 15 G HN 0.444 nan 8.290 nan 0.000 0.532 16 I N 1.213 121.761 120.570 -0.037 0.000 2.300 16 I HA -0.203 3.956 4.170 -0.019 0.000 0.252 16 I C 2.491 178.603 176.117 -0.008 0.000 1.119 16 I CA 1.407 62.687 61.300 -0.034 0.000 1.384 16 I CB -0.776 37.202 38.000 -0.036 0.000 1.062 16 I HN 0.264 nan 8.210 nan 0.000 0.426 17 K N 0.229 120.630 120.400 0.001 0.000 2.044 17 K HA -0.023 4.286 4.320 -0.019 0.000 0.204 17 K C 2.196 178.812 176.600 0.025 0.000 1.049 17 K CA 0.961 57.257 56.287 0.014 0.000 0.945 17 K CB -0.138 32.370 32.500 0.014 0.000 0.724 17 K HN 0.199 nan 8.250 nan 0.000 0.440 18 M N 0.920 120.534 119.600 0.024 0.000 2.144 18 M HA -0.204 4.264 4.480 -0.019 0.000 0.260 18 M C 2.044 178.377 176.300 0.054 0.000 1.067 18 M CA 1.656 56.978 55.300 0.037 0.000 1.095 18 M CB -0.374 32.245 32.600 0.033 0.000 1.365 18 M HN 0.134 nan 8.290 nan 0.000 0.406 19 L N -1.073 120.171 121.223 0.035 0.000 2.209 19 L HA -0.098 4.230 4.340 -0.019 0.000 0.207 19 L C 2.250 179.193 176.870 0.122 0.000 1.094 19 L CA 0.516 55.392 54.840 0.061 0.000 0.790 19 L CB -0.562 41.453 42.059 -0.072 0.000 0.932 19 L HN 0.189 nan 8.230 nan 0.000 0.447 20 E N 1.327 121.570 120.200 0.071 0.000 2.208 20 E HA -0.264 4.075 4.350 -0.019 0.000 0.202 20 E C 0.808 177.454 176.600 0.075 0.000 1.014 20 E CA 1.703 58.144 56.400 0.068 0.000 0.819 20 E CB -0.090 29.634 29.700 0.040 0.000 0.735 20 E HN 0.639 nan 8.360 nan 0.000 0.469 21 D N -1.559 118.888 120.400 0.078 0.000 2.463 21 D HA 0.059 4.687 4.640 -0.019 0.000 0.224 21 D C 0.648 176.992 176.300 0.073 0.000 1.174 21 D CA 0.002 54.039 54.000 0.061 0.000 0.829 21 D CB 0.392 41.218 40.800 0.044 0.000 0.993 21 D HN 0.068 nan 8.370 nan 0.000 0.497 22 E N -0.919 119.362 120.200 0.136 0.000 2.617 22 E HA 0.185 4.524 4.350 -0.019 0.000 0.208 22 E C -0.483 176.150 176.600 0.055 0.000 0.888 22 E CA 0.124 56.605 56.400 0.134 0.000 1.485 22 E CB 0.914 30.790 29.700 0.293 0.000 1.482 22 E HN 0.148 nan 8.360 nan 0.000 0.813 23 F N 0.833 120.766 119.950 -0.030 0.000 2.620 23 F HA 0.333 4.849 4.527 -0.019 0.000 0.320 23 F C 0.277 176.065 175.800 -0.019 0.000 1.069 23 F CA -1.085 56.891 58.000 -0.040 0.000 0.953 23 F CB 1.474 40.466 39.000 -0.014 0.000 1.322 23 F HN -0.306 nan 8.300 nan 0.000 0.479 24 E N 1.730 122.031 120.200 0.168 0.000 2.026 24 E HA 0.433 4.771 4.350 -0.019 0.000 0.253 24 E C -1.382 175.311 176.600 0.155 0.000 1.056 24 E CA -0.249 56.217 56.400 0.110 0.000 0.927 24 E CB 0.408 30.140 29.700 0.054 0.000 1.172 24 E HN 0.394 nan 8.360 nan 0.000 0.445 25 V N 3.596 123.596 119.914 0.143 0.000 2.637 25 V HA 0.151 4.259 4.120 -0.019 0.000 0.296 25 V C 0.304 176.467 176.094 0.115 0.000 1.046 25 V CA 0.071 62.444 62.300 0.120 0.000 1.066 25 V CB 1.152 33.016 31.823 0.068 0.000 0.968 25 V HN 0.656 nan 8.190 nan 0.000 0.483 26 E N 3.378 123.668 120.200 0.150 0.000 2.256 26 E HA 0.613 4.952 4.350 -0.019 0.000 0.268 26 E C -1.962 174.704 176.600 0.109 0.000 0.877 26 E CA -0.606 55.910 56.400 0.193 0.000 0.757 26 E CB 2.323 32.237 29.700 0.356 0.000 1.183 26 E HN 0.440 nan 8.360 nan 0.000 0.418 27 V N 5.353 125.301 119.914 0.055 0.000 2.376 27 V HA 0.203 4.311 4.120 -0.019 0.000 0.287 27 V C -0.176 175.923 176.094 0.008 0.000 1.015 27 V CA -0.870 61.394 62.300 -0.059 0.000 0.834 27 V CB 1.136 32.919 31.823 -0.066 0.000 1.001 27 V HN 0.724 nan 8.190 nan 0.000 0.428 28 W N 4.737 125.892 121.300 -0.243 0.000 2.343 28 W HA 0.125 4.773 4.660 -0.020 0.000 0.337 28 W C 0.778 177.268 176.519 -0.048 0.000 1.320 28 W CA 0.689 58.006 57.345 -0.047 0.000 1.290 28 W CB 0.920 30.330 29.460 -0.084 0.000 1.206 28 W HN 0.738 nan 8.180 nan 0.000 0.565 29 G N 3.913 112.311 108.800 -0.670 0.000 3.337 29 G HA2 -0.075 3.874 3.960 -0.019 0.000 0.246 29 G HA3 -0.075 3.874 3.960 -0.019 0.000 0.246 29 G C -0.214 174.370 174.900 -0.527 0.000 1.131 29 G CA -0.250 44.561 45.100 -0.482 0.000 0.773 29 G HN 0.571 nan 8.290 nan 0.000 0.544 30 D N 0.787 120.679 120.400 -0.847 0.000 2.177 30 D HA 0.100 4.728 4.640 -0.019 0.000 0.247 30 D C 1.415 177.755 176.300 0.067 0.000 1.063 30 D CA -0.354 53.472 54.000 -0.291 0.000 0.867 30 D CB 1.765 42.472 40.800 -0.154 0.000 1.168 30 D HN 0.392 nan 8.370 nan 0.000 0.445 31 E N 2.733 122.966 120.200 0.055 0.000 2.204 31 E HA -0.149 4.189 4.350 -0.019 0.000 0.195 31 E C 0.411 177.095 176.600 0.141 0.000 0.990 31 E CA 0.711 57.163 56.400 0.086 0.000 0.821 31 E CB 0.252 29.981 29.700 0.049 0.000 0.750 31 E HN 0.160 nan 8.360 nan 0.000 0.477 32 K N 1.359 121.868 120.400 0.183 0.000 2.174 32 K HA 0.066 4.375 4.320 -0.019 0.000 0.275 32 K C -0.663 176.073 176.600 0.227 0.000 1.015 32 K CA -0.576 55.816 56.287 0.175 0.000 0.933 32 K CB 0.860 33.450 32.500 0.149 0.000 1.025 32 K HN -0.148 nan 8.250 nan 0.000 0.463 33 E N 2.037 122.309 120.200 0.120 0.000 2.604 33 E HA -0.160 4.178 4.350 -0.019 0.000 0.267 33 E C -0.073 176.497 176.600 -0.050 0.000 0.970 33 E CA 0.489 56.908 56.400 0.033 0.000 0.956 33 E CB 0.186 29.890 29.700 0.007 0.000 0.939 33 E HN 0.457 nan 8.360 nan 0.000 0.465 34 I N 3.971 124.337 120.570 -0.339 0.000 2.618 34 I HA 0.081 4.240 4.170 -0.019 0.000 0.284 34 I C -1.975 173.922 176.117 -0.367 0.000 1.146 34 I CA -1.796 59.058 61.300 -0.743 0.000 1.425 34 I CB 0.718 37.994 38.000 -1.208 0.000 1.383 34 I HN 0.365 nan 8.210 nan 0.000 0.562 35 P HA 0.077 nan 4.420 nan 0.000 0.268 35 P C 0.073 177.289 177.300 -0.141 0.000 1.208 35 P CA -0.185 62.843 63.100 -0.121 0.000 0.777 35 P CB 0.572 32.247 31.700 -0.042 0.000 0.875 36 R N 1.660 122.108 120.500 -0.087 0.000 2.097 36 R HA -0.225 4.103 4.340 -0.019 0.000 0.236 36 R C 1.756 178.006 176.300 -0.083 0.000 1.135 36 R CA 2.079 58.131 56.100 -0.081 0.000 0.934 36 R CB -0.809 29.460 30.300 -0.052 0.000 0.846 36 R HN 0.480 nan 8.270 nan 0.000 0.431 37 E N 0.206 120.369 120.200 -0.061 0.000 2.005 37 E HA -0.179 4.159 4.350 -0.019 0.000 0.198 37 E C 2.023 178.582 176.600 -0.069 0.000 1.010 37 E CA 1.861 58.230 56.400 -0.051 0.000 0.825 37 E CB -0.564 29.121 29.700 -0.025 0.000 0.769 37 E HN 0.364 nan 8.360 nan 0.000 0.456 38 I N 0.458 120.987 120.570 -0.068 0.000 2.229 38 I HA -0.311 3.847 4.170 -0.019 0.000 0.250 38 I C 2.334 178.362 176.117 -0.147 0.000 1.096 38 I CA 0.941 62.197 61.300 -0.073 0.000 1.358 38 I CB -0.425 37.543 38.000 -0.053 0.000 1.047 38 I HN 0.119 nan 8.210 nan 0.000 0.422 39 L N 0.813 121.927 121.223 -0.182 0.000 2.027 39 L HA -0.142 4.186 4.340 -0.019 0.000 0.206 39 L C 2.310 179.096 176.870 -0.142 0.000 1.074 39 L CA 1.728 56.468 54.840 -0.167 0.000 0.745 39 L CB -0.536 41.438 42.059 -0.141 0.000 0.898 39 L HN 0.118 nan 8.230 nan 0.000 0.433 40 L N -0.312 120.846 121.223 -0.108 0.000 2.042 40 L HA -0.255 4.073 4.340 -0.019 0.000 0.210 40 L C 2.690 179.508 176.870 -0.087 0.000 1.076 40 L CA 1.852 56.642 54.840 -0.083 0.000 0.749 40 L CB -0.735 41.287 42.059 -0.062 0.000 0.893 40 L HN 0.367 nan 8.230 nan 0.000 0.432 41 K N 0.302 120.646 120.400 -0.093 0.000 2.002 41 K HA -0.187 4.121 4.320 -0.019 0.000 0.209 41 K C 2.234 178.751 176.600 -0.138 0.000 1.048 41 K CA 1.217 57.452 56.287 -0.087 0.000 0.930 41 K CB 0.091 32.553 32.500 -0.064 0.000 0.714 41 K HN 0.051 nan 8.250 nan 0.000 0.438 42 K N 0.706 120.962 120.400 -0.240 0.000 2.152 42 K HA -0.102 4.206 4.320 -0.019 0.000 0.206 42 K C 1.834 178.215 176.600 -0.365 0.000 1.048 42 K CA 1.426 57.450 56.287 -0.438 0.000 0.933 42 K CB -0.379 31.539 32.500 -0.970 0.000 0.721 42 K HN 0.328 nan 8.250 nan 0.000 0.447 43 V N -0.705 119.072 119.914 -0.228 0.000 3.611 43 V HA 0.040 4.149 4.120 -0.019 0.000 0.281 43 V C 1.541 177.622 176.094 -0.023 0.000 1.247 43 V CA 0.342 62.591 62.300 -0.085 0.000 1.198 43 V CB -0.424 31.383 31.823 -0.026 0.000 0.977 43 V HN -0.024 nan 8.190 nan 0.000 0.445 44 K N 2.335 122.710 120.400 -0.042 0.000 1.980 44 K HA -0.048 4.261 4.320 -0.019 0.000 0.208 44 K C 1.433 178.048 176.600 0.024 0.000 1.043 44 K CA 1.801 58.085 56.287 -0.005 0.000 0.938 44 K CB -0.201 32.289 32.500 -0.017 0.000 0.724 44 K HN 0.682 nan 8.250 nan 0.000 0.438 45 E N 1.332 121.544 120.200 0.021 0.000 2.370 45 E HA 0.045 4.383 4.350 -0.019 0.000 0.194 45 E C -0.131 176.515 176.600 0.076 0.000 1.057 45 E CA -0.230 56.197 56.400 0.045 0.000 1.011 45 E CB 0.065 29.783 29.700 0.030 0.000 1.132 45 E HN 0.089 nan 8.360 nan 0.000 0.450 46 V N -1.325 118.646 119.914 0.096 0.000 2.530 46 V HA 0.185 4.293 4.120 -0.019 0.000 0.282 46 V C 0.301 176.525 176.094 0.216 0.000 1.048 46 V CA -0.464 61.931 62.300 0.159 0.000 0.997 46 V CB 1.428 33.356 31.823 0.175 0.000 0.987 46 V HN -0.023 nan 8.190 nan 0.000 0.477 47 D N 3.392 123.958 120.400 0.277 0.000 2.346 47 D HA 0.386 5.015 4.640 -0.019 0.000 0.206 47 D C 0.721 177.387 176.300 0.610 0.000 1.001 47 D CA 1.346 55.606 54.000 0.433 0.000 0.871 47 D CB 1.071 42.092 40.800 0.369 0.000 0.943 47 D HN 0.902 nan 8.370 nan 0.000 0.518 48 A N 0.139 123.255 122.820 0.493 0.000 2.593 48 A HA 0.752 5.060 4.320 -0.019 0.000 0.290 48 A C -1.755 175.991 177.584 0.271 0.000 1.126 48 A CA -0.589 51.705 52.037 0.428 0.000 0.695 48 A CB 1.803 21.138 19.000 0.558 0.000 1.290 48 A HN 0.089 nan 8.150 nan 0.000 0.414 49 L N 0.353 121.684 121.223 0.179 0.000 2.545 49 L HA 0.601 4.929 4.340 -0.019 0.000 0.258 49 L C -1.806 175.103 176.870 0.066 0.000 0.942 49 L CA -0.723 54.205 54.840 0.147 0.000 0.855 49 L CB 2.236 44.401 42.059 0.177 0.000 1.374 49 L HN 0.543 nan 8.230 nan 0.000 0.411 50 V N 2.454 122.377 119.914 0.014 0.000 2.350 50 V HA 0.505 4.613 4.120 -0.019 0.000 0.285 50 V C 0.139 176.217 176.094 -0.027 0.000 1.014 50 V CA -0.300 61.988 62.300 -0.019 0.000 0.831 50 V CB 1.791 33.565 31.823 -0.082 0.000 1.000 50 V HN 0.860 nan 8.190 nan 0.000 0.433 51 T N 3.367 117.936 114.554 0.024 0.000 2.950 51 T HA 0.780 5.118 4.350 -0.019 0.000 0.288 51 T C -0.368 174.368 174.700 0.060 0.000 1.035 51 T CA -0.968 61.146 62.100 0.023 0.000 1.028 51 T CB 2.016 70.906 68.868 0.038 0.000 1.109 51 T HN 0.241 nan 8.240 nan 0.000 0.514 52 M N 1.284 120.910 119.600 0.042 0.000 2.706 52 M HA 0.452 4.921 4.480 -0.019 0.000 0.304 52 M C 1.535 177.867 176.300 0.052 0.000 1.217 52 M CA -1.401 53.943 55.300 0.073 0.000 0.922 52 M CB 0.904 33.533 32.600 0.048 0.000 1.637 52 M HN 0.662 nan 8.290 nan 0.000 0.492 53 L N 0.631 121.880 121.223 0.043 0.000 1.951 53 L HA -0.271 4.057 4.340 -0.019 0.000 0.222 53 L C 2.173 179.068 176.870 0.041 0.000 1.078 53 L CA 1.640 56.502 54.840 0.038 0.000 0.778 53 L CB -0.855 41.214 42.059 0.017 0.000 0.893 53 L HN 0.755 nan 8.230 nan 0.000 0.436 54 S N -1.070 114.652 115.700 0.036 0.000 2.461 54 S HA -0.169 4.290 4.470 -0.019 0.000 0.249 54 S C 0.578 175.189 174.600 0.017 0.000 1.012 54 S CA 0.949 59.172 58.200 0.038 0.000 0.982 54 S CB -0.526 62.697 63.200 0.038 0.000 0.764 54 S HN 0.303 nan 8.310 nan 0.000 0.506 55 E N 1.445 121.649 120.200 0.006 0.000 2.166 55 E HA 0.149 4.487 4.350 -0.019 0.000 0.279 55 E C 0.260 176.851 176.600 -0.015 0.000 1.095 55 E CA -0.004 56.386 56.400 -0.017 0.000 0.888 55 E CB 0.274 29.959 29.700 -0.023 0.000 1.041 55 E HN 0.164 nan 8.360 nan 0.000 0.414 56 R N 5.319 125.802 120.500 -0.029 0.000 2.893 56 R HA 0.085 4.413 4.340 -0.019 0.000 0.243 56 R C -0.485 175.764 176.300 -0.084 0.000 1.481 56 R CA -0.354 55.726 56.100 -0.034 0.000 1.250 56 R CB -0.096 30.188 30.300 -0.026 0.000 1.213 56 R HN 0.431 nan 8.270 nan 0.000 0.609 57 I N 5.496 126.007 120.570 -0.098 0.000 2.227 57 I HA 0.043 4.201 4.170 -0.019 0.000 0.297 57 I C 0.042 175.959 176.117 -0.334 0.000 1.173 57 I CA -0.218 60.944 61.300 -0.230 0.000 1.356 57 I CB -0.833 37.068 38.000 -0.165 0.000 1.485 57 I HN 0.600 nan 8.210 nan 0.000 0.604 58 D N 4.378 124.581 120.400 -0.329 0.000 2.560 58 D HA 0.193 4.821 4.640 -0.019 0.000 0.277 58 D C 1.094 177.191 176.300 -0.338 0.000 1.194 58 D CA -0.722 53.145 54.000 -0.222 0.000 1.092 58 D CB 0.952 41.704 40.800 -0.080 0.000 1.169 58 D HN 0.106 nan 8.370 nan 0.000 0.607 59 K N -0.465 119.945 120.400 0.017 0.000 2.097 59 K HA -0.226 4.082 4.320 -0.019 0.000 0.206 59 K C 1.820 178.452 176.600 0.052 0.000 1.049 59 K CA 1.388 57.791 56.287 0.194 0.000 0.933 59 K CB -0.060 32.540 32.500 0.168 0.000 0.717 59 K HN 0.560 nan 8.250 nan 0.000 0.442 60 E N 0.209 120.392 120.200 -0.028 0.000 2.130 60 E HA -0.199 4.140 4.350 -0.019 0.000 0.196 60 E C 1.687 178.246 176.600 -0.069 0.000 0.998 60 E CA 1.580 57.959 56.400 -0.035 0.000 0.806 60 E CB 0.073 29.745 29.700 -0.046 0.000 0.738 60 E HN 0.148 nan 8.360 nan 0.000 0.459 61 V N 0.315 120.117 119.914 -0.186 0.000 2.379 61 V HA -0.190 3.918 4.120 -0.019 0.000 0.245 61 V C 1.986 178.003 176.094 -0.129 0.000 1.044 61 V CA 1.519 63.688 62.300 -0.219 0.000 1.036 61 V CB -0.633 30.968 31.823 -0.371 0.000 0.664 61 V HN 0.275 nan 8.190 nan 0.000 0.453 62 F N 0.803 120.764 119.950 0.019 0.000 2.269 62 F HA -0.088 4.428 4.527 -0.019 0.000 0.301 62 F C 2.328 178.141 175.800 0.021 0.000 1.082 62 F CA 0.921 58.935 58.000 0.023 0.000 1.360 62 F CB -0.727 38.285 39.000 0.020 0.000 1.041 62 F HN 0.267 nan 8.300 nan 0.000 0.512 63 E N 0.222 120.523 120.200 0.169 0.000 2.015 63 E HA -0.167 4.171 4.350 -0.019 0.000 0.191 63 E C 1.560 178.203 176.600 0.073 0.000 0.991 63 E CA 1.159 57.622 56.400 0.104 0.000 0.802 63 E CB -0.435 29.304 29.700 0.065 0.000 0.759 63 E HN 0.512 nan 8.360 nan 0.000 0.447 64 N N 0.449 119.176 118.700 0.044 0.000 2.609 64 N HA -0.016 4.712 4.740 -0.019 0.000 0.190 64 N C -0.107 175.429 175.510 0.042 0.000 1.157 64 N CA -0.098 52.968 53.050 0.027 0.000 0.918 64 N CB 0.256 38.740 38.487 -0.004 0.000 0.978 64 N HN -0.029 nan 8.380 nan 0.000 0.448 65 A N 1.818 124.687 122.820 0.082 0.000 2.937 65 A HA 0.263 4.571 4.320 -0.019 0.000 0.338 65 A C -1.430 176.225 177.584 0.118 0.000 1.273 65 A CA -1.300 50.802 52.037 0.109 0.000 0.937 65 A CB 0.546 19.642 19.000 0.160 0.000 1.133 65 A HN 0.013 nan 8.150 nan 0.000 0.491 66 P HA -0.086 nan 4.420 nan 0.000 0.222 66 P C 0.673 178.027 177.300 0.090 0.000 1.153 66 P CA 1.132 64.279 63.100 0.079 0.000 0.798 66 P CB 0.353 32.088 31.700 0.058 0.000 0.796 67 K N -1.046 119.419 120.400 0.109 0.000 2.358 67 K HA 0.154 4.463 4.320 -0.019 0.000 0.200 67 K C 0.531 177.242 176.600 0.184 0.000 1.030 67 K CA -0.585 55.783 56.287 0.136 0.000 1.097 67 K CB 0.121 32.701 32.500 0.133 0.000 0.862 67 K HN 0.042 nan 8.250 nan 0.000 0.534 68 L N 1.851 123.181 121.223 0.178 0.000 2.513 68 L HA -0.012 4.317 4.340 -0.019 0.000 0.272 68 L C 0.707 177.678 176.870 0.169 0.000 1.187 68 L CA 0.881 55.845 54.840 0.207 0.000 0.895 68 L CB 0.288 42.482 42.059 0.224 0.000 1.147 68 L HN 0.028 nan 8.230 nan 0.000 0.483 69 R N 4.701 125.306 120.500 0.175 0.000 2.453 69 R HA 0.442 4.771 4.340 -0.019 0.000 0.233 69 R C -0.436 175.844 176.300 -0.033 0.000 0.895 69 R CA -0.137 56.022 56.100 0.098 0.000 1.028 69 R CB 0.837 31.176 30.300 0.065 0.000 1.255 69 R HN 0.625 nan 8.270 nan 0.000 0.571 70 I N 0.491 121.039 120.570 -0.037 0.000 2.722 70 I HA 0.290 4.449 4.170 -0.019 0.000 0.292 70 I C -1.770 174.346 176.117 -0.002 0.000 1.267 70 I CA -0.989 60.188 61.300 -0.205 0.000 1.036 70 I CB 2.393 39.989 38.000 -0.674 0.000 1.281 70 I HN -0.301 nan 8.210 nan 0.000 0.423 71 V N 7.018 126.941 119.914 0.014 0.000 2.376 71 V HA 0.604 4.712 4.120 -0.019 0.000 0.287 71 V C 0.282 176.402 176.094 0.044 0.000 1.015 71 V CA -0.487 61.859 62.300 0.077 0.000 0.834 71 V CB 1.346 33.258 31.823 0.150 0.000 1.001 71 V HN 0.776 nan 8.190 nan 0.000 0.428 72 A N 4.106 126.949 122.820 0.039 0.000 2.269 72 A HA 0.602 4.910 4.320 -0.019 0.000 0.302 72 A C -0.009 177.619 177.584 0.073 0.000 1.266 72 A CA -0.309 51.752 52.037 0.040 0.000 0.894 72 A CB 0.035 19.047 19.000 0.020 0.000 1.147 72 A HN 0.742 nan 8.150 nan 0.000 0.537 73 N N 1.107 119.860 118.700 0.088 0.000 2.419 73 N HA 0.191 4.920 4.740 -0.019 0.000 0.264 73 N C -0.874 174.713 175.510 0.128 0.000 1.031 73 N CA -0.047 53.068 53.050 0.108 0.000 0.951 73 N CB 0.379 38.936 38.487 0.116 0.000 1.101 73 N HN 0.584 nan 8.380 nan 0.000 0.488 74 Y N 3.695 123.998 120.300 0.004 0.000 2.623 74 Y HA 0.452 4.990 4.550 -0.019 0.000 0.341 74 Y C -0.278 175.618 175.900 -0.008 0.000 1.292 74 Y CA -0.062 58.033 58.100 -0.007 0.000 1.840 74 Y CB -0.547 37.900 38.460 -0.021 0.000 1.865 74 Y HN 0.621 nan 8.280 nan 0.000 0.440 75 A N 2.168 124.915 122.820 -0.122 0.000 2.489 75 A HA 0.303 4.611 4.320 -0.019 0.000 0.293 75 A C -0.961 176.580 177.584 -0.072 0.000 1.004 75 A CA -0.153 51.804 52.037 -0.133 0.000 0.626 75 A CB 0.056 19.025 19.000 -0.052 0.000 1.345 75 A HN 0.414 nan 8.150 nan 0.000 0.447 76 V N 0.364 120.229 119.914 -0.082 0.000 2.949 76 V HA 0.392 4.500 4.120 -0.019 0.000 0.245 76 V C 1.163 177.182 176.094 -0.125 0.000 1.086 76 V CA 1.777 64.039 62.300 -0.063 0.000 1.097 76 V CB -0.010 31.768 31.823 -0.075 0.000 0.762 76 V HN 1.703 nan 8.190 nan 0.000 0.470 77 G N -0.329 108.375 108.800 -0.161 0.000 2.415 77 G HA2 0.358 4.306 3.960 -0.019 0.000 0.269 77 G HA3 0.358 4.306 3.960 -0.019 0.000 0.269 77 G C -0.391 174.383 174.900 -0.210 0.000 1.209 77 G CA 0.152 45.066 45.100 -0.311 0.000 0.835 77 G HN 0.608 nan 8.290 nan 0.000 0.534 78 Y N -0.407 119.906 120.300 0.021 0.000 2.706 78 Y HA 0.242 4.780 4.550 -0.019 0.000 0.255 78 Y C 1.140 177.061 175.900 0.036 0.000 1.163 78 Y CA -1.408 56.709 58.100 0.029 0.000 1.174 78 Y CB -0.233 38.242 38.460 0.025 0.000 1.200 78 Y HN 0.503 nan 8.280 nan 0.000 0.544 79 D N 0.428 120.878 120.400 0.083 0.000 2.379 79 D HA -0.152 4.477 4.640 -0.019 0.000 0.243 79 D C 0.268 176.634 176.300 0.110 0.000 1.088 79 D CA 0.568 54.636 54.000 0.113 0.000 0.925 79 D CB -0.284 40.541 40.800 0.042 0.000 0.888 79 D HN 0.630 nan 8.370 nan 0.000 0.529 80 N N 0.605 119.376 118.700 0.119 0.000 2.187 80 N HA 0.088 4.816 4.740 -0.019 0.000 0.212 80 N C -0.005 175.559 175.510 0.090 0.000 1.152 80 N CA -0.310 52.793 53.050 0.088 0.000 0.872 80 N CB 0.665 39.194 38.487 0.070 0.000 1.025 80 N HN 0.210 nan 8.380 nan 0.000 0.514 81 I N 0.552 121.204 120.570 0.135 0.000 2.498 81 I HA 0.133 4.291 4.170 -0.019 0.000 0.290 81 I C -0.541 175.667 176.117 0.152 0.000 1.032 81 I CA -0.799 60.586 61.300 0.141 0.000 1.073 81 I CB 2.378 40.477 38.000 0.164 0.000 1.251 81 I HN -0.166 nan 8.210 nan 0.000 0.426 82 D N 7.169 127.682 120.400 0.188 0.000 2.671 82 D HA 0.064 4.692 4.640 -0.019 0.000 0.228 82 D C 1.528 177.916 176.300 0.146 0.000 1.102 82 D CA -0.129 53.978 54.000 0.179 0.000 1.044 82 D CB 0.433 41.374 40.800 0.235 0.000 1.113 82 D HN 0.331 nan 8.370 nan 0.000 0.480 83 I N 0.680 121.286 120.570 0.060 0.000 2.143 83 I HA -0.300 3.858 4.170 -0.019 0.000 0.245 83 I C 2.182 178.262 176.117 -0.062 0.000 1.068 83 I CA 1.107 62.382 61.300 -0.041 0.000 1.326 83 I CB -1.083 36.838 38.000 -0.132 0.000 1.028 83 I HN 0.370 nan 8.210 nan 0.000 0.412 84 E N 1.047 121.228 120.200 -0.032 0.000 2.048 84 E HA -0.294 4.045 4.350 -0.019 0.000 0.202 84 E C 2.123 178.685 176.600 -0.064 0.000 1.021 84 E CA 2.184 58.558 56.400 -0.043 0.000 0.825 84 E CB -0.135 29.557 29.700 -0.014 0.000 0.756 84 E HN 0.520 nan 8.360 nan 0.000 0.454 85 E N 0.139 120.319 120.200 -0.033 0.000 2.110 85 E HA -0.123 4.215 4.350 -0.019 0.000 0.193 85 E C 1.808 178.230 176.600 -0.297 0.000 0.988 85 E CA 1.444 57.793 56.400 -0.084 0.000 0.804 85 E CB -0.375 29.364 29.700 0.065 0.000 0.745 85 E HN 0.290 nan 8.360 nan 0.000 0.458 86 A N -0.344 122.270 122.820 -0.343 0.000 1.865 86 A HA -0.243 4.066 4.320 -0.019 0.000 0.217 86 A C 2.447 179.847 177.584 -0.308 0.000 1.191 86 A CA 2.450 54.194 52.037 -0.489 0.000 0.623 86 A CB -1.252 17.605 19.000 -0.238 0.000 0.826 86 A HN 0.399 nan 8.150 nan 0.000 0.444 87 T N -0.401 114.026 114.554 -0.212 0.000 2.708 87 T HA -0.159 4.180 4.350 -0.019 0.000 0.266 87 T C 1.963 176.573 174.700 -0.150 0.000 1.037 87 T CA 1.631 63.624 62.100 -0.178 0.000 1.146 87 T CB -0.231 68.547 68.868 -0.150 0.000 0.865 87 T HN 0.535 nan 8.240 nan 0.000 0.435 88 K N 0.715 121.033 120.400 -0.137 0.000 2.113 88 K HA -0.073 4.235 4.320 -0.019 0.000 0.208 88 K C 2.209 178.743 176.600 -0.110 0.000 1.047 88 K CA 1.190 57.415 56.287 -0.104 0.000 0.928 88 K CB -0.004 32.445 32.500 -0.085 0.000 0.716 88 K HN 0.210 nan 8.250 nan 0.000 0.446 89 R N -1.209 119.189 120.500 -0.170 0.000 2.317 89 R HA 0.072 4.401 4.340 -0.019 0.000 0.208 89 R C 0.752 176.988 176.300 -0.106 0.000 0.914 89 R CA 0.516 56.523 56.100 -0.155 0.000 1.060 89 R CB 0.654 30.797 30.300 -0.262 0.000 1.015 89 R HN 0.391 nan 8.270 nan 0.000 0.498 90 G N 1.691 110.435 108.800 -0.093 0.000 2.153 90 G HA2 -0.273 3.675 3.960 -0.019 0.000 0.252 90 G HA3 -0.273 3.675 3.960 -0.019 0.000 0.252 90 G C 0.121 175.055 174.900 0.058 0.000 0.994 90 G CA -0.097 44.996 45.100 -0.012 0.000 0.698 90 G HN 0.269 nan 8.290 nan 0.000 0.521 91 I N 0.893 121.429 120.570 -0.056 0.000 2.312 91 I HA 0.328 4.487 4.170 -0.019 0.000 0.291 91 I C 0.410 176.533 176.117 0.010 0.000 1.031 91 I CA -1.145 60.145 61.300 -0.017 0.000 1.293 91 I CB 0.475 38.372 38.000 -0.171 0.000 1.403 91 I HN -0.038 nan 8.210 nan 0.000 0.484 92 Y N 5.555 125.708 120.300 -0.245 0.000 2.411 92 Y HA 0.286 4.825 4.550 -0.019 0.000 0.333 92 Y C 0.372 176.133 175.900 -0.231 0.000 1.186 92 Y CA -0.389 57.542 58.100 -0.281 0.000 1.381 92 Y CB 0.754 38.913 38.460 -0.503 0.000 1.273 92 Y HN 0.191 nan 8.280 nan 0.000 0.546 93 V N 3.124 123.008 119.914 -0.051 0.000 2.577 93 V HA 0.498 4.607 4.120 -0.019 0.000 0.303 93 V C -0.296 175.776 176.094 -0.037 0.000 1.042 93 V CA -0.846 61.431 62.300 -0.039 0.000 0.872 93 V CB 1.953 33.744 31.823 -0.054 0.000 0.998 93 V HN 0.898 nan 8.190 nan 0.000 0.423 94 T N 1.512 116.066 114.554 0.001 0.000 2.924 94 T HA 0.768 5.106 4.350 -0.019 0.000 0.291 94 T C -0.646 174.092 174.700 0.064 0.000 1.045 94 T CA -0.849 61.266 62.100 0.024 0.000 1.015 94 T CB 2.436 71.317 68.868 0.022 0.000 1.103 94 T HN 0.689 nan 8.240 nan 0.000 0.496 95 N N -0.779 117.968 118.700 0.079 0.000 3.102 95 N HA 0.460 5.189 4.740 -0.019 0.000 0.299 95 N C -0.966 174.569 175.510 0.041 0.000 1.482 95 N CA -0.820 52.282 53.050 0.086 0.000 0.785 95 N CB 1.071 39.652 38.487 0.157 0.000 1.680 95 N HN 0.824 nan 8.380 nan 0.000 0.594 96 T N -2.284 112.269 114.554 -0.002 0.000 3.336 96 T HA 0.446 4.784 4.350 -0.019 0.000 0.384 96 T C -2.720 171.955 174.700 -0.042 0.000 1.704 96 T CA -1.414 60.664 62.100 -0.037 0.000 1.334 96 T CB 0.247 69.044 68.868 -0.118 0.000 1.131 96 T HN 0.408 nan 8.240 nan 0.000 0.684 97 P HA 0.341 nan 4.420 nan 0.000 0.281 97 P C 0.043 177.334 177.300 -0.016 0.000 1.249 97 P CA 0.199 63.291 63.100 -0.013 0.000 0.810 97 P CB 1.208 32.914 31.700 0.010 0.000 1.008 98 D N -0.734 119.654 120.400 -0.020 0.000 3.821 98 D HA -0.220 4.409 4.640 -0.019 0.000 0.204 98 D C 1.647 177.935 176.300 -0.019 0.000 1.303 98 D CA 2.348 56.338 54.000 -0.016 0.000 2.340 98 D CB -1.772 39.024 40.800 -0.007 0.000 1.233 98 D HN 0.372 nan 8.370 nan 0.000 0.420 99 V N 0.687 120.589 119.914 -0.020 0.000 2.439 99 V HA -0.253 3.855 4.120 -0.019 0.000 0.253 99 V C 2.266 178.342 176.094 -0.030 0.000 1.074 99 V CA 2.921 65.210 62.300 -0.020 0.000 1.076 99 V CB -1.019 30.791 31.823 -0.021 0.000 0.664 99 V HN 0.398 nan 8.190 nan 0.000 0.461 100 L N -1.944 119.249 121.223 -0.048 0.000 2.640 100 L HA 0.424 4.752 4.340 -0.019 0.000 0.230 100 L C 1.904 178.750 176.870 -0.040 0.000 1.123 100 L CA 0.844 55.651 54.840 -0.055 0.000 0.900 100 L CB -1.618 40.386 42.059 -0.091 0.000 1.146 100 L HN 0.067 nan 8.230 nan 0.000 0.484 101 T N 0.371 114.907 114.554 -0.031 0.000 2.607 101 T HA -0.197 4.142 4.350 -0.019 0.000 0.267 101 T C 1.421 176.111 174.700 -0.016 0.000 1.049 101 T CA 2.295 64.380 62.100 -0.024 0.000 1.162 101 T CB -0.267 68.589 68.868 -0.021 0.000 0.863 101 T HN 0.466 nan 8.240 nan 0.000 0.424 102 D N 1.013 121.406 120.400 -0.012 0.000 2.144 102 D HA 0.003 4.632 4.640 -0.019 0.000 0.200 102 D C 2.399 178.697 176.300 -0.004 0.000 0.978 102 D CA 1.104 55.100 54.000 -0.006 0.000 0.833 102 D CB -0.328 40.470 40.800 -0.003 0.000 0.961 102 D HN 0.398 nan 8.370 nan 0.000 0.470 103 A N 0.781 123.594 122.820 -0.011 0.000 1.883 103 A HA -0.180 4.129 4.320 -0.019 0.000 0.217 103 A C 2.400 179.977 177.584 -0.011 0.000 1.186 103 A CA 2.166 54.194 52.037 -0.016 0.000 0.624 103 A CB -0.901 18.080 19.000 -0.031 0.000 0.822 103 A HN 0.205 nan 8.150 nan 0.000 0.444 104 T N 0.155 114.700 114.554 -0.014 0.000 2.821 104 T HA 0.080 4.418 4.350 -0.019 0.000 0.267 104 T C 2.220 176.922 174.700 0.003 0.000 1.046 104 T CA 1.355 63.448 62.100 -0.012 0.000 1.139 104 T CB -0.426 68.429 68.868 -0.022 0.000 0.871 104 T HN 0.591 nan 8.240 nan 0.000 0.454 105 A N 2.143 124.971 122.820 0.013 0.000 1.877 105 A HA -0.164 4.145 4.320 -0.019 0.000 0.216 105 A C 2.087 179.723 177.584 0.087 0.000 1.186 105 A CA 1.811 53.877 52.037 0.048 0.000 0.620 105 A CB -0.771 18.251 19.000 0.036 0.000 0.822 105 A HN 0.335 nan 8.150 nan 0.000 0.443 106 D N -0.392 120.040 120.400 0.054 0.000 2.103 106 D HA -0.175 4.453 4.640 -0.019 0.000 0.190 106 D C 1.809 178.159 176.300 0.083 0.000 0.997 106 D CA 1.505 55.544 54.000 0.066 0.000 0.833 106 D CB -0.556 40.264 40.800 0.032 0.000 0.961 106 D HN 0.307 nan 8.370 nan 0.000 0.447 107 L N 0.537 121.784 121.223 0.039 0.000 2.079 107 L HA -0.142 4.186 4.340 -0.019 0.000 0.210 107 L C 2.102 178.974 176.870 0.004 0.000 1.081 107 L CA 1.739 56.590 54.840 0.019 0.000 0.752 107 L CB -0.660 41.398 42.059 -0.001 0.000 0.896 107 L HN 0.018 nan 8.230 nan 0.000 0.433 108 A N -1.053 121.770 122.820 0.004 0.000 1.883 108 A HA -0.272 4.036 4.320 -0.019 0.000 0.217 108 A C 2.176 179.685 177.584 -0.124 0.000 1.186 108 A CA 2.173 54.176 52.037 -0.057 0.000 0.624 108 A CB -1.144 17.835 19.000 -0.035 0.000 0.822 108 A HN 0.447 nan 8.150 nan 0.000 0.444 109 F N -0.016 119.871 119.950 -0.106 0.000 2.186 109 F HA -0.006 4.507 4.527 -0.022 0.000 0.299 109 F C 2.725 178.455 175.800 -0.116 0.000 1.090 109 F CA 0.865 58.774 58.000 -0.151 0.000 1.307 109 F CB -0.300 38.610 39.000 -0.150 0.000 1.019 109 F HN 0.265 nan 8.300 nan 0.000 0.489 110 A N 0.113 122.979 122.820 0.077 0.000 1.908 110 A HA -0.189 4.120 4.320 -0.019 0.000 0.218 110 A C 2.232 179.805 177.584 -0.019 0.000 1.181 110 A CA 1.713 53.773 52.037 0.039 0.000 0.627 110 A CB -1.058 17.962 19.000 0.033 0.000 0.818 110 A HN 0.404 nan 8.150 nan 0.000 0.445 111 L N -1.110 120.078 121.223 -0.058 0.000 2.044 111 L HA -0.108 4.220 4.340 -0.019 0.000 0.205 111 L C 2.610 179.412 176.870 -0.113 0.000 1.075 111 L CA 1.219 56.013 54.840 -0.076 0.000 0.747 111 L CB -0.507 41.500 42.059 -0.087 0.000 0.903 111 L HN 0.504 nan 8.230 nan 0.000 0.435 112 L N -0.233 120.856 121.223 -0.223 0.000 2.012 112 L HA -0.272 4.057 4.340 -0.019 0.000 0.210 112 L C 2.490 179.226 176.870 -0.224 0.000 1.073 112 L CA 1.566 56.224 54.840 -0.304 0.000 0.748 112 L CB -0.075 41.550 42.059 -0.723 0.000 0.891 112 L HN 0.208 nan 8.230 nan 0.000 0.431 113 L N -0.710 120.394 121.223 -0.199 0.000 2.072 113 L HA -0.126 4.202 4.340 -0.019 0.000 0.205 113 L C 2.770 179.628 176.870 -0.020 0.000 1.079 113 L CA 1.024 55.814 54.840 -0.083 0.000 0.752 113 L CB -0.625 41.435 42.059 0.002 0.000 0.906 113 L HN 0.323 nan 8.230 nan 0.000 0.436 114 A N -0.699 122.110 122.820 -0.017 0.000 1.969 114 A HA -0.159 4.149 4.320 -0.019 0.000 0.218 114 A C 2.318 179.895 177.584 -0.012 0.000 1.169 114 A CA 2.141 54.177 52.037 -0.001 0.000 0.635 114 A CB -0.715 18.287 19.000 0.003 0.000 0.810 114 A HN 0.380 nan 8.150 nan 0.000 0.445 115 T N 0.049 114.592 114.554 -0.020 0.000 2.851 115 T HA 0.108 4.446 4.350 -0.019 0.000 0.262 115 T C 2.192 176.867 174.700 -0.043 0.000 1.043 115 T CA 1.202 63.291 62.100 -0.019 0.000 1.140 115 T CB -0.339 68.525 68.868 -0.006 0.000 0.872 115 T HN 0.541 nan 8.240 nan 0.000 0.446 116 A N 1.293 124.131 122.820 0.030 0.000 2.067 116 A HA -0.006 4.302 4.320 -0.019 0.000 0.219 116 A C 1.930 179.479 177.584 -0.060 0.000 1.158 116 A CA 0.978 53.083 52.037 0.113 0.000 0.661 116 A CB -0.061 19.115 19.000 0.293 0.000 0.801 116 A HN 0.153 nan 8.150 nan 0.000 0.452 117 R N -0.874 119.559 120.500 -0.112 0.000 2.629 117 R HA 0.139 4.468 4.340 -0.019 0.000 0.386 117 R C -0.609 175.675 176.300 -0.027 0.000 1.071 117 R CA -0.254 55.791 56.100 -0.091 0.000 1.104 117 R CB -0.458 29.866 30.300 0.040 0.000 1.370 117 R HN 0.666 nan 8.270 nan 0.000 0.574 118 H N -0.784 118.346 119.070 0.099 0.000 2.731 118 H HA -0.139 4.404 4.556 -0.022 0.000 0.305 118 H C 1.385 176.757 175.328 0.074 0.000 1.132 118 H CA 0.774 56.889 56.048 0.112 0.000 1.148 118 H CB -2.084 27.810 29.762 0.220 0.000 1.379 118 H HN -0.018 nan 8.280 nan 0.000 0.398 119 V N -0.088 119.882 119.914 0.094 0.000 2.287 119 V HA -0.254 3.854 4.120 -0.019 0.000 0.248 119 V C 2.537 178.660 176.094 0.048 0.000 1.053 119 V CA 1.961 64.290 62.300 0.048 0.000 1.027 119 V CB -0.485 31.355 31.823 0.030 0.000 0.646 119 V HN 0.333 nan 8.190 nan 0.000 0.447 120 V N -0.251 119.698 119.914 0.058 0.000 2.407 120 V HA -0.269 3.839 4.120 -0.019 0.000 0.248 120 V C 2.386 178.524 176.094 0.074 0.000 1.055 120 V CA 2.307 64.638 62.300 0.051 0.000 1.049 120 V CB -0.640 31.205 31.823 0.037 0.000 0.662 120 V HN 0.542 nan 8.190 nan 0.000 0.455 121 K N 0.060 120.532 120.400 0.121 0.000 2.155 121 K HA -0.062 4.247 4.320 -0.019 0.000 0.203 121 K C 2.135 178.850 176.600 0.191 0.000 1.052 121 K CA 1.157 57.538 56.287 0.156 0.000 0.948 121 K CB -0.350 32.258 32.500 0.179 0.000 0.728 121 K HN 0.491 nan 8.250 nan 0.000 0.448 122 G N 1.083 109.940 108.800 0.095 0.000 2.404 122 G HA2 -0.284 3.664 3.960 -0.019 0.000 0.215 122 G HA3 -0.284 3.664 3.960 -0.019 0.000 0.215 122 G C 1.263 176.118 174.900 -0.076 0.000 1.174 122 G CA 0.883 45.879 45.100 -0.174 0.000 0.780 122 G HN 0.394 nan 8.290 nan 0.000 0.537 123 D N 0.297 120.685 120.400 -0.020 0.000 2.182 123 D HA -0.104 4.524 4.640 -0.019 0.000 0.201 123 D C 2.385 178.714 176.300 0.049 0.000 0.986 123 D CA 0.696 54.698 54.000 0.003 0.000 0.847 123 D CB -0.052 40.758 40.800 0.015 0.000 0.942 123 D HN 0.306 nan 8.370 nan 0.000 0.467 124 R N -1.063 119.490 120.500 0.089 0.000 2.062 124 R HA -0.106 4.222 4.340 -0.019 0.000 0.226 124 R C 2.365 178.780 176.300 0.191 0.000 1.125 124 R CA 0.652 56.824 56.100 0.120 0.000 0.966 124 R CB -0.460 29.910 30.300 0.116 0.000 0.861 124 R HN 0.092 nan 8.270 nan 0.000 0.433 125 F N 0.934 120.912 119.950 0.047 0.000 2.065 125 F HA -0.235 4.277 4.527 -0.024 0.000 0.298 125 F C 1.916 177.784 175.800 0.115 0.000 1.112 125 F CA 1.484 59.537 58.000 0.088 0.000 1.212 125 F CB -0.651 38.423 39.000 0.122 0.000 0.975 125 F HN -0.197 nan 8.300 nan 0.000 0.476 126 V N 0.672 120.601 119.914 0.025 0.000 2.270 126 V HA -0.259 3.849 4.120 -0.019 0.000 0.245 126 V C 2.650 178.797 176.094 0.088 0.000 1.043 126 V CA 2.241 64.557 62.300 0.025 0.000 1.014 126 V CB -0.715 31.085 31.823 -0.038 0.000 0.645 126 V HN 0.274 nan 8.190 nan 0.000 0.447 127 R N 0.677 121.219 120.500 0.069 0.000 2.091 127 R HA -0.165 4.164 4.340 -0.019 0.000 0.238 127 R C 2.409 178.746 176.300 0.062 0.000 1.136 127 R CA 1.845 57.984 56.100 0.065 0.000 0.959 127 R CB -0.344 29.988 30.300 0.054 0.000 0.856 127 R HN 0.666 nan 8.270 nan 0.000 0.437 128 S N -1.208 114.533 115.700 0.069 0.000 2.555 128 S HA 0.049 4.507 4.470 -0.019 0.000 0.230 128 S C 1.332 175.963 174.600 0.052 0.000 0.978 128 S CA 0.716 58.954 58.200 0.064 0.000 0.934 128 S CB 0.233 63.482 63.200 0.083 0.000 0.766 128 S HN 0.623 nan 8.310 nan 0.000 0.533 129 G N 1.058 109.886 108.800 0.046 0.000 2.179 129 G HA2 -0.345 3.604 3.960 -0.019 0.000 0.260 129 G HA3 -0.345 3.604 3.960 -0.019 0.000 0.260 129 G C 0.572 175.479 174.900 0.011 0.000 0.977 129 G CA 0.611 45.728 45.100 0.028 0.000 0.641 129 G HN 0.580 nan 8.290 nan 0.000 0.533 130 E N -0.504 119.703 120.200 0.011 0.000 2.204 130 E HA -0.046 4.293 4.350 -0.019 0.000 0.194 130 E C 1.874 178.388 176.600 -0.143 0.000 0.989 130 E CA 1.782 58.193 56.400 0.019 0.000 0.824 130 E CB -0.316 29.483 29.700 0.165 0.000 0.756 130 E HN 0.659 nan 8.360 nan 0.000 0.477 131 W N 1.363 122.267 121.300 -0.659 0.000 2.378 131 W HA -0.038 4.602 4.660 -0.034 0.000 0.313 131 W C 2.052 178.426 176.519 -0.243 0.000 1.197 131 W CA 1.774 58.638 57.345 -0.803 0.000 1.304 131 W CB -0.794 28.231 29.460 -0.725 0.000 1.148 131 W HN 0.025 nan 8.180 nan 0.000 0.494 132 K N 1.221 121.517 120.400 -0.173 0.000 2.002 132 K HA -0.209 4.099 4.320 -0.019 0.000 0.209 132 K C 2.252 178.784 176.600 -0.113 0.000 1.048 132 K CA 2.018 58.157 56.287 -0.246 0.000 0.930 132 K CB -0.825 31.579 32.500 -0.161 0.000 0.714 132 K HN -0.159 nan 8.250 nan 0.000 0.438 133 K N 0.751 121.127 120.400 -0.040 0.000 2.059 133 K HA -0.229 4.079 4.320 -0.019 0.000 0.212 133 K C 2.241 178.872 176.600 0.052 0.000 1.050 133 K CA 1.992 58.286 56.287 0.011 0.000 0.927 133 K CB -0.230 32.292 32.500 0.037 0.000 0.714 133 K HN 0.190 nan 8.250 nan 0.000 0.447 134 R N -0.806 119.758 120.500 0.108 0.000 2.235 134 R HA -0.083 4.245 4.340 -0.019 0.000 0.213 134 R C 1.144 177.545 176.300 0.168 0.000 1.059 134 R CA 1.123 57.346 56.100 0.205 0.000 0.997 134 R CB -0.218 30.325 30.300 0.405 0.000 0.884 134 R HN 0.504 nan 8.270 nan 0.000 0.462 135 G N -0.125 108.710 108.800 0.058 0.000 2.175 135 G HA2 -0.258 3.690 3.960 -0.019 0.000 0.265 135 G HA3 -0.258 3.690 3.960 -0.019 0.000 0.265 135 G C -0.124 174.788 174.900 0.020 0.000 0.979 135 G CA 0.518 45.617 45.100 -0.003 0.000 0.663 135 G HN 0.215 nan 8.290 nan 0.000 0.533 136 V N 0.264 120.257 119.914 0.132 0.000 2.394 136 V HA 0.698 4.807 4.120 -0.019 0.000 0.282 136 V C 1.292 177.446 176.094 0.101 0.000 1.031 136 V CA 0.161 62.525 62.300 0.107 0.000 0.881 136 V CB 1.079 32.994 31.823 0.154 0.000 0.982 136 V HN 0.592 nan 8.190 nan 0.000 0.451 137 A N 4.273 127.121 122.820 0.046 0.000 1.843 137 A HA 0.090 4.398 4.320 -0.019 0.000 0.213 137 A C 0.535 178.420 177.584 0.501 0.000 1.202 137 A CA 0.815 52.953 52.037 0.168 0.000 0.607 137 A CB -0.014 19.027 19.000 0.068 0.000 0.847 137 A HN 0.870 nan 8.150 nan 0.000 0.445 138 W N -0.860 120.445 121.300 0.009 0.000 3.259 138 W HA 0.551 5.218 4.660 0.012 0.000 0.331 138 W C -1.422 174.955 176.519 -0.236 0.000 1.144 138 W CA -0.541 56.782 57.345 -0.037 0.000 1.227 138 W CB 1.112 30.600 29.460 0.046 0.000 1.371 138 W HN 0.305 nan 8.180 nan 0.000 0.491 139 H N 6.361 124.880 119.070 -0.918 0.000 2.600 139 H HA 0.420 4.962 4.556 -0.022 0.000 0.357 139 H C -2.086 172.558 175.328 -1.140 0.000 1.106 139 H CA -2.272 53.209 56.048 -0.944 0.000 1.193 139 H CB 2.753 31.671 29.762 -1.406 0.000 1.594 139 H HN 0.196 nan 8.280 nan 0.000 0.526 140 P HA -0.034 nan 4.420 nan 0.000 0.226 140 P C -0.002 177.249 177.300 -0.082 0.000 1.146 140 P CA 1.305 64.236 63.100 -0.281 0.000 0.773 140 P CB 0.328 32.066 31.700 0.063 0.000 0.772 141 K N -2.817 117.577 120.400 -0.010 0.000 2.564 141 K HA 0.113 4.422 4.320 -0.019 0.000 0.205 141 K C -0.674 175.919 176.600 -0.011 0.000 1.053 141 K CA -0.373 55.872 56.287 -0.070 0.000 1.072 141 K CB 0.360 32.785 32.500 -0.125 0.000 0.822 141 K HN 0.050 nan 8.250 nan 0.000 0.497 142 W N 0.839 121.941 121.300 -0.329 0.000 2.361 142 W HA 0.269 4.920 4.660 -0.015 0.000 0.309 142 W C 0.205 176.680 176.519 -0.074 0.000 1.122 142 W CA -1.145 56.039 57.345 -0.269 0.000 1.208 142 W CB -0.158 29.267 29.460 -0.058 0.000 1.246 142 W HN 0.117 nan 8.180 nan 0.000 0.490 143 F N 1.091 120.909 119.950 -0.221 0.000 3.074 143 F HA -0.279 4.238 4.527 -0.016 0.000 0.289 143 F C 0.456 176.214 175.800 -0.071 0.000 0.863 143 F CA -0.225 57.610 58.000 -0.275 0.000 1.121 143 F CB -1.907 37.015 39.000 -0.130 0.000 1.169 143 F HN -0.004 nan 8.300 nan 0.000 0.570 144 L N 0.845 122.060 121.223 -0.013 0.000 2.562 144 L HA 0.368 4.696 4.340 -0.019 0.000 0.271 144 L C 1.195 178.129 176.870 0.107 0.000 1.167 144 L CA 0.877 55.731 54.840 0.023 0.000 0.917 144 L CB -0.211 41.806 42.059 -0.070 0.000 1.187 144 L HN 0.274 nan 8.230 nan 0.000 0.482 145 G N 2.426 111.280 108.800 0.089 0.000 2.887 145 G HA2 0.461 4.409 3.960 -0.019 0.000 0.277 145 G HA3 0.461 4.409 3.960 -0.019 0.000 0.277 145 G C -1.398 173.370 174.900 -0.219 0.000 1.346 145 G CA -0.464 44.593 45.100 -0.071 0.000 1.058 145 G HN 0.301 nan 8.290 nan 0.000 0.535 146 Y N 0.718 121.055 120.300 0.061 0.000 2.313 146 Y HA 0.234 4.774 4.550 -0.017 0.000 0.332 146 Y C 0.837 176.844 175.900 0.179 0.000 1.071 146 Y CA -0.558 57.606 58.100 0.107 0.000 1.169 146 Y CB 0.925 39.430 38.460 0.076 0.000 1.192 146 Y HN 0.299 nan 8.280 nan 0.000 0.487 147 D N 1.662 122.251 120.400 0.315 0.000 2.400 147 D HA 0.046 4.674 4.640 -0.019 0.000 0.238 147 D C 0.430 176.951 176.300 0.369 0.000 1.157 147 D CA 0.463 54.635 54.000 0.288 0.000 0.889 147 D CB 1.851 42.797 40.800 0.243 0.000 1.199 147 D HN 0.384 nan 8.370 nan 0.000 0.436 148 V N 0.966 121.067 119.914 0.312 0.000 3.058 148 V HA -0.039 4.070 4.120 -0.019 0.000 0.233 148 V C 0.446 176.706 176.094 0.277 0.000 1.255 148 V CA -0.153 62.273 62.300 0.211 0.000 1.267 148 V CB -0.336 31.478 31.823 -0.015 0.000 1.049 148 V HN 0.504 nan 8.190 nan 0.000 0.486 149 Y N 2.190 122.655 120.300 0.275 0.000 2.810 149 Y HA 0.323 4.867 4.550 -0.010 0.000 0.332 149 Y C 1.401 177.411 175.900 0.183 0.000 1.243 149 Y CA 1.555 59.810 58.100 0.260 0.000 1.537 149 Y CB 0.479 39.049 38.460 0.183 0.000 1.265 149 Y HN 0.402 nan 8.280 nan 0.000 0.572 150 G N 3.340 111.977 108.800 -0.271 0.000 2.212 150 G HA2 -0.290 3.658 3.960 -0.019 0.000 0.266 150 G HA3 -0.290 3.658 3.960 -0.019 0.000 0.266 150 G C 0.452 175.362 174.900 0.016 0.000 0.978 150 G CA 0.367 45.389 45.100 -0.130 0.000 0.632 150 G HN 0.487 nan 8.290 nan 0.000 0.537 151 K N 0.542 120.996 120.400 0.090 0.000 2.155 151 K HA 0.553 4.861 4.320 -0.019 0.000 0.237 151 K C 0.394 177.064 176.600 0.117 0.000 1.040 151 K CA 0.023 56.396 56.287 0.144 0.000 0.912 151 K CB 0.024 32.700 32.500 0.294 0.000 1.137 151 K HN 0.126 nan 8.250 nan 0.000 0.498 152 T N 1.368 115.996 114.554 0.124 0.000 2.749 152 T HA 0.410 4.748 4.350 -0.019 0.000 0.287 152 T C 0.148 174.925 174.700 0.129 0.000 0.970 152 T CA -0.483 61.669 62.100 0.087 0.000 0.980 152 T CB 0.422 69.311 68.868 0.033 0.000 0.924 152 T HN 0.360 nan 8.240 nan 0.000 0.456 153 I N 2.776 123.407 120.570 0.102 0.000 2.354 153 I HA 0.635 4.794 4.170 -0.019 0.000 0.292 153 I C 0.206 176.357 176.117 0.057 0.000 0.989 153 I CA -0.598 60.760 61.300 0.096 0.000 1.188 153 I CB 0.842 38.868 38.000 0.043 0.000 1.342 153 I HN 0.717 nan 8.210 nan 0.000 0.457 154 G N 8.302 117.124 108.800 0.037 0.000 2.415 154 G HA2 0.526 4.474 3.960 -0.019 0.000 0.317 154 G HA3 0.526 4.474 3.960 -0.019 0.000 0.317 154 G C -0.670 174.247 174.900 0.028 0.000 1.152 154 G CA -0.488 44.624 45.100 0.019 0.000 0.956 154 G HN 0.587 nan 8.290 nan 0.000 0.458 155 I N 3.918 124.528 120.570 0.066 0.000 2.297 155 I HA 0.175 4.334 4.170 -0.019 0.000 0.291 155 I C -0.222 175.945 176.117 0.083 0.000 1.033 155 I CA -0.758 60.579 61.300 0.061 0.000 1.253 155 I CB 1.426 39.467 38.000 0.068 0.000 1.396 155 I HN 0.166 nan 8.210 nan 0.000 0.476 156 I N 6.087 126.686 120.570 0.048 0.000 2.308 156 I HA 0.340 4.499 4.170 -0.019 0.000 0.293 156 I C 0.838 176.966 176.117 0.019 0.000 1.078 156 I CA -0.082 61.257 61.300 0.065 0.000 1.292 156 I CB -0.181 37.858 38.000 0.066 0.000 1.423 156 I HN 0.846 nan 8.210 nan 0.000 0.493 157 G N 5.902 114.706 108.800 0.007 0.000 3.238 157 G HA2 -0.118 3.830 3.960 -0.019 0.000 0.684 157 G HA3 -0.118 3.830 3.960 -0.019 0.000 0.684 157 G C -0.865 174.019 174.900 -0.028 0.000 1.156 157 G CA -0.913 44.171 45.100 -0.027 0.000 1.048 157 G HN 0.486 nan 8.290 nan 0.000 0.462 158 L N 3.411 124.606 121.223 -0.048 0.000 2.783 158 L HA 0.648 4.976 4.340 -0.019 0.000 0.235 158 L C 1.164 177.963 176.870 -0.118 0.000 1.260 158 L CA 0.717 55.471 54.840 -0.144 0.000 1.184 158 L CB 0.010 41.822 42.059 -0.411 0.000 1.472 158 L HN 0.811 nan 8.230 nan 0.000 0.426 159 G N -0.064 108.690 108.800 -0.077 0.000 2.695 159 G HA2 0.231 4.180 3.960 -0.019 0.000 0.213 159 G HA3 0.231 4.180 3.960 -0.019 0.000 0.213 159 G C 0.797 175.663 174.900 -0.056 0.000 1.406 159 G CA -0.497 44.567 45.100 -0.060 0.000 1.049 159 G HN 0.370 nan 8.290 nan 0.000 0.573 160 R N -1.120 119.354 120.500 -0.042 0.000 2.096 160 R HA -0.060 4.268 4.340 -0.019 0.000 0.240 160 R C 2.469 178.747 176.300 -0.035 0.000 1.139 160 R CA 1.513 57.591 56.100 -0.036 0.000 0.952 160 R CB -0.362 29.921 30.300 -0.028 0.000 0.854 160 R HN 0.446 nan 8.270 nan 0.000 0.436 161 I N -0.622 119.926 120.570 -0.037 0.000 2.277 161 I HA -0.092 4.067 4.170 -0.019 0.000 0.243 161 I C 2.506 178.607 176.117 -0.027 0.000 1.094 161 I CA 1.179 62.460 61.300 -0.031 0.000 1.393 161 I CB -0.589 37.389 38.000 -0.036 0.000 1.078 161 I HN 0.320 nan 8.210 nan 0.000 0.417 162 G N 0.235 109.012 108.800 -0.038 0.000 2.450 162 G HA2 -0.240 3.708 3.960 -0.019 0.000 0.220 162 G HA3 -0.240 3.708 3.960 -0.019 0.000 0.220 162 G C 1.559 176.434 174.900 -0.041 0.000 1.130 162 G CA 0.466 45.544 45.100 -0.037 0.000 0.760 162 G HN 0.423 nan 8.290 nan 0.000 0.557 163 Q N -0.020 119.745 119.800 -0.057 0.000 2.137 163 Q HA 0.174 4.503 4.340 -0.019 0.000 0.198 163 Q C 2.973 178.956 176.000 -0.029 0.000 0.960 163 Q CA 0.857 56.622 55.803 -0.062 0.000 0.847 163 Q CB -0.154 28.539 28.738 -0.074 0.000 0.915 163 Q HN 0.458 nan 8.270 nan 0.000 0.448 164 A N 0.997 123.805 122.820 -0.019 0.000 1.972 164 A HA -0.137 4.171 4.320 -0.019 0.000 0.219 164 A C 1.969 179.562 177.584 0.015 0.000 1.169 164 A CA 0.986 53.018 52.037 -0.008 0.000 0.635 164 A CB -0.504 18.491 19.000 -0.008 0.000 0.810 164 A HN 0.295 nan 8.150 nan 0.000 0.446 165 I N -0.673 119.922 120.570 0.040 0.000 2.617 165 I HA -0.167 3.992 4.170 -0.019 0.000 0.256 165 I C 2.827 179.023 176.117 0.132 0.000 1.167 165 I CA 0.746 62.118 61.300 0.120 0.000 1.469 165 I CB -0.277 37.781 38.000 0.095 0.000 1.098 165 I HN 0.354 nan 8.210 nan 0.000 0.436 166 A N 1.391 124.245 122.820 0.057 0.000 1.872 166 A HA -0.177 4.131 4.320 -0.019 0.000 0.214 166 A C 2.311 179.914 177.584 0.032 0.000 1.187 166 A CA 1.370 53.436 52.037 0.049 0.000 0.614 166 A CB -0.360 18.644 19.000 0.007 0.000 0.826 166 A HN 0.263 nan 8.150 nan 0.000 0.442 167 K N -0.593 119.809 120.400 0.003 0.000 2.044 167 K HA -0.188 4.120 4.320 -0.019 0.000 0.210 167 K C 2.303 178.878 176.600 -0.041 0.000 1.049 167 K CA 1.776 58.055 56.287 -0.015 0.000 0.927 167 K CB -0.213 32.273 32.500 -0.023 0.000 0.713 167 K HN 0.306 nan 8.250 nan 0.000 0.443 168 R N 0.498 120.946 120.500 -0.087 0.000 2.103 168 R HA -0.147 4.181 4.340 -0.019 0.000 0.242 168 R C 2.281 178.419 176.300 -0.269 0.000 1.142 168 R CA 1.636 57.570 56.100 -0.275 0.000 0.960 168 R CB -0.387 29.621 30.300 -0.487 0.000 0.858 168 R HN 0.284 nan 8.270 nan 0.000 0.439 169 A N 0.452 123.244 122.820 -0.046 0.000 2.015 169 A HA -0.185 4.124 4.320 -0.019 0.000 0.219 169 A C 1.949 179.603 177.584 0.117 0.000 1.163 169 A CA 1.400 53.515 52.037 0.131 0.000 0.646 169 A CB -0.365 18.753 19.000 0.198 0.000 0.806 169 A HN 0.265 nan 8.150 nan 0.000 0.448 170 K N -0.481 119.952 120.400 0.056 0.000 2.152 170 K HA -0.142 4.166 4.320 -0.019 0.000 0.206 170 K C 1.877 178.508 176.600 0.052 0.000 1.048 170 K CA 1.299 57.609 56.287 0.039 0.000 0.933 170 K CB -0.461 32.048 32.500 0.016 0.000 0.721 170 K HN 0.433 nan 8.250 nan 0.000 0.447 171 G N -0.496 108.347 108.800 0.072 0.000 2.470 171 G HA2 -0.174 3.774 3.960 -0.019 0.000 0.220 171 G HA3 -0.174 3.774 3.960 -0.019 0.000 0.220 171 G C 0.770 175.698 174.900 0.048 0.000 1.121 171 G CA 0.374 45.498 45.100 0.040 0.000 0.766 171 G HN 0.245 nan 8.290 nan 0.000 0.553 172 F N -0.266 119.681 119.950 -0.005 0.000 2.639 172 F HA 0.305 4.820 4.527 -0.020 0.000 0.302 172 F C 1.060 176.604 175.800 -0.426 0.000 1.097 172 F CA -1.049 56.980 58.000 0.048 0.000 1.294 172 F CB -0.311 38.748 39.000 0.098 0.000 1.027 172 F HN 0.126 nan 8.300 nan 0.000 0.550 173 N N 1.048 119.635 118.700 -0.188 0.000 2.727 173 N HA -0.227 4.501 4.740 -0.019 0.000 0.249 173 N C -0.280 175.080 175.510 -0.251 0.000 1.048 173 N CA 0.329 53.176 53.050 -0.338 0.000 0.714 173 N CB -0.738 37.278 38.487 -0.785 0.000 0.959 173 N HN 0.154 nan 8.380 nan 0.000 0.544 174 M N 0.082 119.639 119.600 -0.071 0.000 2.241 174 M HA 0.135 4.604 4.480 -0.019 0.000 0.335 174 M C 1.027 177.328 176.300 0.001 0.000 1.122 174 M CA -0.222 55.070 55.300 -0.012 0.000 1.164 174 M CB 0.981 33.612 32.600 0.051 0.000 1.459 174 M HN 0.142 nan 8.290 nan 0.000 0.461 175 R N 2.720 123.230 120.500 0.018 0.000 2.196 175 R HA 0.420 4.749 4.340 -0.019 0.000 0.340 175 R C -1.102 175.225 176.300 0.044 0.000 1.043 175 R CA -0.265 55.850 56.100 0.025 0.000 0.883 175 R CB 0.060 30.373 30.300 0.022 0.000 1.078 175 R HN 0.648 nan 8.270 nan 0.000 0.462 176 I N 6.598 127.202 120.570 0.056 0.000 2.352 176 I HA 0.190 4.349 4.170 -0.019 0.000 0.290 176 I C -0.068 176.108 176.117 0.098 0.000 1.036 176 I CA -0.202 61.146 61.300 0.080 0.000 1.336 176 I CB 0.846 38.900 38.000 0.090 0.000 1.407 176 I HN 0.404 nan 8.210 nan 0.000 0.497 177 L N 7.699 128.976 121.223 0.090 0.000 2.381 177 L HA 0.571 4.900 4.340 -0.019 0.000 0.268 177 L C -1.058 175.872 176.870 0.100 0.000 0.997 177 L CA -0.966 53.906 54.840 0.053 0.000 0.818 177 L CB 2.059 44.105 42.059 -0.021 0.000 1.310 177 L HN 0.535 nan 8.230 nan 0.000 0.416 178 Y N 1.609 121.875 120.300 -0.056 0.000 2.562 178 Y HA 0.665 5.203 4.550 -0.020 0.000 0.345 178 Y C -1.806 173.980 175.900 -0.191 0.000 1.045 178 Y CA -1.334 56.722 58.100 -0.073 0.000 1.028 178 Y CB 1.461 39.903 38.460 -0.031 0.000 1.297 178 Y HN 0.447 nan 8.280 nan 0.000 0.463 179 Y N 2.017 122.157 120.300 -0.267 0.000 2.425 179 Y HA 0.778 5.316 4.550 -0.020 0.000 0.344 179 Y C -0.992 174.893 175.900 -0.025 0.000 0.969 179 Y CA -0.915 56.902 58.100 -0.471 0.000 1.052 179 Y CB 2.086 40.343 38.460 -0.339 0.000 1.215 179 Y HN 0.998 nan 8.280 nan 0.000 0.451 180 S N 4.337 119.676 115.700 -0.602 0.000 2.587 180 S HA 0.398 4.856 4.470 -0.019 0.000 0.269 180 S C 0.312 174.789 174.600 -0.206 0.000 1.154 180 S CA -0.808 57.206 58.200 -0.310 0.000 0.824 180 S CB 1.253 64.539 63.200 0.142 0.000 1.118 180 S HN 0.859 nan 8.310 nan 0.000 0.462 181 R N 0.292 120.711 120.500 -0.135 0.000 2.139 181 R HA -0.048 4.281 4.340 -0.019 0.000 0.243 181 R C 0.447 176.772 176.300 0.041 0.000 1.145 181 R CA 1.756 57.834 56.100 -0.038 0.000 0.976 181 R CB -0.477 29.812 30.300 -0.019 0.000 0.866 181 R HN 0.786 nan 8.270 nan 0.000 0.449 182 T N -2.264 112.338 114.554 0.081 0.000 2.956 182 T HA 0.392 4.730 4.350 -0.019 0.000 0.312 182 T C -0.576 174.191 174.700 0.113 0.000 1.151 182 T CA -1.040 61.089 62.100 0.048 0.000 1.024 182 T CB 2.508 71.383 68.868 0.012 0.000 1.140 182 T HN -0.046 nan 8.240 nan 0.000 0.473 183 R N 1.359 121.840 120.500 -0.032 0.000 2.438 183 R HA 0.399 4.728 4.340 -0.019 0.000 0.287 183 R C -0.208 176.131 176.300 0.065 0.000 1.077 183 R CA -0.380 55.754 56.100 0.055 0.000 1.034 183 R CB 0.675 30.866 30.300 -0.181 0.000 0.993 183 R HN 0.544 nan 8.270 nan 0.000 0.459 184 K N 2.331 122.798 120.400 0.111 0.000 2.527 184 K HA 0.026 4.334 4.320 -0.019 0.000 0.240 184 K C 0.167 176.793 176.600 0.043 0.000 0.989 184 K CA -0.275 56.034 56.287 0.036 0.000 0.985 184 K CB 1.606 34.102 32.500 -0.008 0.000 1.221 184 K HN 0.451 nan 8.250 nan 0.000 0.458 185 E N 2.088 122.308 120.200 0.033 0.000 2.033 185 E HA -0.279 4.060 4.350 -0.019 0.000 0.199 185 E C 1.306 177.921 176.600 0.025 0.000 1.011 185 E CA 1.920 58.341 56.400 0.035 0.000 0.815 185 E CB 0.178 29.889 29.700 0.018 0.000 0.755 185 E HN 0.537 nan 8.360 nan 0.000 0.451 186 E N -0.547 119.660 120.200 0.010 0.000 2.086 186 E HA -0.198 4.140 4.350 -0.019 0.000 0.205 186 E C 2.029 178.629 176.600 -0.001 0.000 1.027 186 E CA 1.858 58.260 56.400 0.003 0.000 0.830 186 E CB -0.365 29.333 29.700 -0.003 0.000 0.751 186 E HN 0.227 nan 8.360 nan 0.000 0.456 187 V N 0.668 120.574 119.914 -0.013 0.000 2.379 187 V HA -0.213 3.896 4.120 -0.019 0.000 0.245 187 V C 2.058 178.139 176.094 -0.022 0.000 1.044 187 V CA 2.078 64.356 62.300 -0.035 0.000 1.036 187 V CB -0.552 31.222 31.823 -0.081 0.000 0.664 187 V HN 0.300 nan 8.190 nan 0.000 0.453 188 E N 0.353 120.564 120.200 0.018 0.000 2.038 188 E HA -0.299 4.040 4.350 -0.019 0.000 0.195 188 E C 2.364 179.003 176.600 0.064 0.000 1.000 188 E CA 1.713 58.163 56.400 0.084 0.000 0.803 188 E CB -0.299 29.502 29.700 0.169 0.000 0.750 188 E HN 0.532 nan 8.360 nan 0.000 0.448 189 R N 1.465 121.993 120.500 0.047 0.000 2.082 189 R HA -0.231 4.098 4.340 -0.019 0.000 0.234 189 R C 2.342 178.657 176.300 0.025 0.000 1.136 189 R CA 2.017 58.139 56.100 0.036 0.000 0.935 189 R CB -0.258 30.058 30.300 0.026 0.000 0.842 189 R HN 0.165 nan 8.270 nan 0.000 0.430 190 E N 0.450 120.658 120.200 0.014 0.000 2.048 190 E HA -0.239 4.099 4.350 -0.019 0.000 0.202 190 E C 1.866 178.470 176.600 0.007 0.000 1.021 190 E CA 2.085 58.489 56.400 0.006 0.000 0.825 190 E CB -0.159 29.538 29.700 -0.005 0.000 0.756 190 E HN 0.528 nan 8.360 nan 0.000 0.454 191 L N -0.170 121.056 121.223 0.004 0.000 2.558 191 L HA 0.085 4.413 4.340 -0.019 0.000 0.225 191 L C 0.735 177.623 176.870 0.030 0.000 1.128 191 L CA 0.251 55.096 54.840 0.008 0.000 0.868 191 L CB -0.391 41.661 42.059 -0.011 0.000 1.006 191 L HN 0.276 nan 8.230 nan 0.000 0.454 192 N N 0.258 118.983 118.700 0.041 0.000 2.756 192 N HA -0.167 4.561 4.740 -0.019 0.000 0.248 192 N C -0.199 175.362 175.510 0.085 0.000 1.062 192 N CA 0.549 53.633 53.050 0.056 0.000 0.696 192 N CB -0.325 38.186 38.487 0.041 0.000 0.946 192 N HN 0.455 nan 8.380 nan 0.000 0.548 193 A N 0.466 123.360 122.820 0.124 0.000 2.306 193 A HA 0.546 4.854 4.320 -0.019 0.000 0.314 193 A C 0.027 177.794 177.584 0.304 0.000 1.164 193 A CA -0.440 51.729 52.037 0.221 0.000 0.822 193 A CB 0.934 20.069 19.000 0.224 0.000 1.130 193 A HN 0.421 nan 8.150 nan 0.000 0.496 194 E N 1.822 122.165 120.200 0.238 0.000 2.133 194 E HA 0.391 4.730 4.350 -0.019 0.000 0.274 194 E C -1.294 175.256 176.600 -0.085 0.000 0.930 194 E CA -0.519 55.957 56.400 0.126 0.000 0.770 194 E CB 0.788 30.522 29.700 0.057 0.000 1.104 194 E HN 0.550 nan 8.360 nan 0.000 0.403 195 F N 4.506 124.260 119.950 -0.328 0.000 2.518 195 F HA 0.272 4.787 4.527 -0.019 0.000 0.359 195 F C -0.397 175.196 175.800 -0.345 0.000 1.118 195 F CA 0.420 57.968 58.000 -0.754 0.000 1.287 195 F CB 0.462 39.195 39.000 -0.446 0.000 1.132 195 F HN 0.275 nan 8.300 nan 0.000 0.587 196 K N 5.776 125.582 120.400 -0.991 0.000 2.546 196 K HA 0.317 4.625 4.320 -0.019 0.000 0.264 196 K C -2.813 173.440 176.600 -0.579 0.000 0.937 196 K CA -1.976 54.017 56.287 -0.490 0.000 0.833 196 K CB 2.316 34.646 32.500 -0.283 0.000 1.378 196 K HN 0.271 nan 8.250 nan 0.000 0.432 197 P HA -0.057 nan 4.420 nan 0.000 0.264 197 P C 0.698 177.700 177.300 -0.496 0.000 1.193 197 P CA -0.157 62.773 63.100 -0.283 0.000 0.763 197 P CB 0.461 32.081 31.700 -0.134 0.000 0.810 198 L N 4.114 124.746 121.223 -0.986 0.000 2.103 198 L HA -0.259 4.070 4.340 -0.019 0.000 0.215 198 L C 1.962 178.575 176.870 -0.428 0.000 1.080 198 L CA 2.042 56.336 54.840 -0.911 0.000 0.764 198 L CB -0.873 40.495 42.059 -1.151 0.000 0.890 198 L HN 0.426 nan 8.230 nan 0.000 0.435 199 E N -0.590 119.404 120.200 -0.342 0.000 2.072 199 E HA -0.202 4.136 4.350 -0.019 0.000 0.191 199 E C 1.780 178.271 176.600 -0.181 0.000 0.985 199 E CA 1.411 57.681 56.400 -0.217 0.000 0.801 199 E CB -0.060 29.537 29.700 -0.173 0.000 0.750 199 E HN 0.625 nan 8.360 nan 0.000 0.452 200 D N 0.684 120.974 120.400 -0.184 0.000 2.103 200 D HA -0.137 4.492 4.640 -0.019 0.000 0.199 200 D C 2.182 178.394 176.300 -0.146 0.000 0.978 200 D CA 0.441 54.355 54.000 -0.144 0.000 0.829 200 D CB -0.344 40.379 40.800 -0.128 0.000 0.981 200 D HN 0.186 nan 8.370 nan 0.000 0.464 201 L N 0.530 121.644 121.223 -0.182 0.000 2.127 201 L HA -0.154 4.175 4.340 -0.019 0.000 0.211 201 L C 2.070 178.865 176.870 -0.124 0.000 1.089 201 L CA 1.044 55.793 54.840 -0.151 0.000 0.757 201 L CB -0.054 41.909 42.059 -0.160 0.000 0.899 201 L HN -0.003 nan 8.230 nan 0.000 0.434 202 L N -1.041 120.098 121.223 -0.140 0.000 2.341 202 L HA -0.026 4.303 4.340 -0.019 0.000 0.214 202 L C 2.483 179.281 176.870 -0.119 0.000 1.115 202 L CA 0.501 55.266 54.840 -0.124 0.000 0.820 202 L CB -0.213 41.769 42.059 -0.130 0.000 0.944 202 L HN 0.167 nan 8.230 nan 0.000 0.452 203 R N -0.268 120.162 120.500 -0.116 0.000 2.173 203 R HA 0.003 4.331 4.340 -0.019 0.000 0.208 203 R C 1.485 177.729 176.300 -0.094 0.000 1.035 203 R CA 0.588 56.625 56.100 -0.104 0.000 1.004 203 R CB 0.172 30.414 30.300 -0.098 0.000 0.917 203 R HN 0.332 nan 8.270 nan 0.000 0.462 204 E N -0.204 119.942 120.200 -0.090 0.000 2.476 204 E HA 0.143 4.481 4.350 -0.019 0.000 0.199 204 E C -0.320 176.237 176.600 -0.072 0.000 1.021 204 E CA -0.093 56.263 56.400 -0.074 0.000 0.907 204 E CB 0.947 30.610 29.700 -0.063 0.000 0.974 204 E HN 0.002 nan 8.360 nan 0.000 0.489 205 S N 1.360 117.008 115.700 -0.087 0.000 2.537 205 S HA 0.092 4.550 4.470 -0.019 0.000 0.275 205 S C 0.383 174.893 174.600 -0.150 0.000 1.272 205 S CA -0.552 57.599 58.200 -0.081 0.000 1.050 205 S CB 1.108 64.269 63.200 -0.066 0.000 0.961 205 S HN 0.127 nan 8.310 nan 0.000 0.496 206 D N 0.887 121.192 120.400 -0.159 0.000 2.271 206 D HA 0.110 4.738 4.640 -0.019 0.000 0.206 206 D C -0.447 175.366 176.300 -0.811 0.000 0.967 206 D CA 1.094 54.849 54.000 -0.409 0.000 0.867 206 D CB 0.244 40.882 40.800 -0.270 0.000 0.960 206 D HN 0.379 nan 8.370 nan 0.000 0.509 207 F N 0.335 120.200 119.950 -0.142 0.000 2.561 207 F HA 0.318 4.833 4.527 -0.020 0.000 0.313 207 F C -0.368 175.346 175.800 -0.144 0.000 1.126 207 F CA -1.014 56.886 58.000 -0.167 0.000 0.918 207 F CB 2.192 41.070 39.000 -0.202 0.000 1.199 207 F HN -0.433 nan 8.300 nan 0.000 0.444 208 V N 4.041 123.944 119.914 -0.017 0.000 2.409 208 V HA 0.589 4.698 4.120 -0.019 0.000 0.291 208 V C -0.683 175.384 176.094 -0.045 0.000 1.020 208 V CA -0.829 61.449 62.300 -0.038 0.000 0.848 208 V CB 1.708 33.488 31.823 -0.071 0.000 0.990 208 V HN 0.508 nan 8.190 nan 0.000 0.430 209 V N 6.158 126.045 119.914 -0.045 0.000 2.409 209 V HA 0.461 4.569 4.120 -0.019 0.000 0.291 209 V C -0.129 175.931 176.094 -0.057 0.000 1.020 209 V CA -0.551 61.707 62.300 -0.071 0.000 0.848 209 V CB 1.763 33.532 31.823 -0.091 0.000 0.990 209 V HN 0.665 nan 8.190 nan 0.000 0.430 210 L N 4.259 125.437 121.223 -0.075 0.000 2.290 210 L HA 0.711 5.039 4.340 -0.019 0.000 0.284 210 L C 0.578 177.404 176.870 -0.072 0.000 1.078 210 L CA -0.174 54.625 54.840 -0.068 0.000 0.815 210 L CB 1.227 43.232 42.059 -0.090 0.000 1.162 210 L HN 0.772 nan 8.230 nan 0.000 0.435 211 A N 3.999 126.787 122.820 -0.054 0.000 3.045 211 A HA 0.521 4.829 4.320 -0.019 0.000 0.244 211 A C -0.353 177.198 177.584 -0.055 0.000 0.917 211 A CA -0.363 51.639 52.037 -0.058 0.000 1.075 211 A CB 0.364 19.336 19.000 -0.047 0.000 1.202 211 A HN 0.445 nan 8.150 nan 0.000 0.486 212 V N -2.913 116.967 119.914 -0.057 0.000 2.881 212 V HA 0.848 4.956 4.120 -0.019 0.000 0.316 212 V C -2.965 173.090 176.094 -0.065 0.000 1.070 212 V CA -2.392 59.877 62.300 -0.052 0.000 0.976 212 V CB 1.150 32.954 31.823 -0.032 0.000 1.038 212 V HN 0.215 nan 8.190 nan 0.000 0.446 213 P HA 0.446 nan 4.420 nan 0.000 0.276 213 P C -1.068 176.202 177.300 -0.050 0.000 1.261 213 P CA -0.590 62.453 63.100 -0.096 0.000 0.800 213 P CB 0.535 32.161 31.700 -0.123 0.000 1.066 214 L N 1.714 122.910 121.223 -0.046 0.000 2.281 214 L HA 0.520 4.849 4.340 -0.019 0.000 0.285 214 L C -0.081 176.817 176.870 0.047 0.000 1.074 214 L CA 0.644 55.492 54.840 0.013 0.000 0.817 214 L CB -0.455 41.619 42.059 0.025 0.000 1.168 214 L HN 0.603 nan 8.230 nan 0.000 0.434 215 T N 0.962 115.560 114.554 0.074 0.000 2.812 215 T HA 0.484 4.822 4.350 -0.019 0.000 0.294 215 T C 0.997 175.757 174.700 0.100 0.000 1.159 215 T CA -0.788 61.362 62.100 0.082 0.000 1.008 215 T CB 1.059 69.969 68.868 0.069 0.000 1.289 215 T HN 0.581 nan 8.240 nan 0.000 0.514 216 R N 0.261 120.804 120.500 0.072 0.000 2.120 216 R HA -0.053 4.276 4.340 -0.019 0.000 0.234 216 R C 1.798 178.149 176.300 0.086 0.000 1.123 216 R CA 1.688 57.821 56.100 0.056 0.000 0.975 216 R CB -0.350 29.964 30.300 0.023 0.000 0.866 216 R HN 0.648 nan 8.270 nan 0.000 0.446 217 E N -0.282 119.967 120.200 0.081 0.000 2.152 217 E HA -0.095 4.244 4.350 -0.019 0.000 0.192 217 E C 1.888 178.551 176.600 0.105 0.000 0.983 217 E CA 1.674 58.125 56.400 0.086 0.000 0.818 217 E CB -0.036 29.707 29.700 0.071 0.000 0.758 217 E HN 0.454 nan 8.360 nan 0.000 0.467 218 T N -2.558 112.060 114.554 0.106 0.000 3.065 218 T HA 0.008 4.346 4.350 -0.019 0.000 0.252 218 T C 0.579 175.350 174.700 0.119 0.000 1.099 218 T CA -0.440 61.717 62.100 0.094 0.000 1.063 218 T CB -0.472 68.428 68.868 0.053 0.000 0.948 218 T HN 0.082 nan 8.240 nan 0.000 0.506 219 Y N 3.405 123.731 120.300 0.043 0.000 2.810 219 Y HA -0.025 4.513 4.550 -0.019 0.000 0.332 219 Y C 0.999 176.980 175.900 0.136 0.000 1.243 219 Y CA 0.311 58.444 58.100 0.056 0.000 1.537 219 Y CB -0.557 37.895 38.460 -0.014 0.000 1.265 219 Y HN 0.479 nan 8.280 nan 0.000 0.572 220 H N 3.734 122.494 119.070 -0.515 0.000 2.636 220 H HA -0.284 4.260 4.556 -0.019 0.000 0.312 220 H C 1.305 176.573 175.328 -0.100 0.000 1.106 220 H CA 0.351 56.212 56.048 -0.312 0.000 1.139 220 H CB -0.566 29.049 29.762 -0.245 0.000 1.423 220 H HN 0.713 nan 8.280 nan 0.000 0.407 221 L N 0.306 121.544 121.223 0.026 0.000 2.042 221 L HA -0.080 4.249 4.340 -0.019 0.000 0.210 221 L C 0.876 177.738 176.870 -0.013 0.000 1.076 221 L CA 1.821 56.679 54.840 0.031 0.000 0.749 221 L CB 0.038 42.119 42.059 0.037 0.000 0.893 221 L HN 0.196 nan 8.230 nan 0.000 0.432 222 I N 1.049 121.583 120.570 -0.061 0.000 2.291 222 I HA 0.222 4.380 4.170 -0.019 0.000 0.292 222 I C -0.069 175.981 176.117 -0.111 0.000 1.064 222 I CA -0.117 61.134 61.300 -0.081 0.000 1.269 222 I CB -0.030 37.912 38.000 -0.097 0.000 1.418 222 I HN 0.457 nan 8.210 nan 0.000 0.485 223 N N 3.144 121.805 118.700 -0.065 0.000 3.167 223 N HA 0.296 5.025 4.740 -0.019 0.000 0.323 223 N C 0.665 176.177 175.510 0.004 0.000 1.478 223 N CA -0.842 52.178 53.050 -0.051 0.000 0.753 223 N CB 0.266 38.752 38.487 -0.003 0.000 1.721 223 N HN 0.363 nan 8.380 nan 0.000 0.618 224 E N -0.403 119.827 120.200 0.050 0.000 2.130 224 E HA -0.329 4.009 4.350 -0.019 0.000 0.196 224 E C 1.176 177.754 176.600 -0.038 0.000 0.998 224 E CA 1.462 57.929 56.400 0.111 0.000 0.806 224 E CB 0.028 29.814 29.700 0.143 0.000 0.738 224 E HN 0.670 nan 8.360 nan 0.000 0.459 225 E N 0.130 120.298 120.200 -0.052 0.000 2.017 225 E HA -0.240 4.098 4.350 -0.019 0.000 0.193 225 E C 2.178 178.706 176.600 -0.119 0.000 0.997 225 E CA 1.025 57.364 56.400 -0.101 0.000 0.804 225 E CB 0.036 29.696 29.700 -0.066 0.000 0.757 225 E HN 0.148 nan 8.360 nan 0.000 0.448 226 R N 0.522 120.972 120.500 -0.083 0.000 2.073 226 R HA -0.112 4.217 4.340 -0.019 0.000 0.234 226 R C 2.660 178.910 176.300 -0.083 0.000 1.134 226 R CA 0.852 56.899 56.100 -0.089 0.000 0.952 226 R CB -1.210 29.045 30.300 -0.074 0.000 0.850 226 R HN 0.347 nan 8.270 nan 0.000 0.433 227 L N 1.090 122.290 121.223 -0.038 0.000 1.990 227 L HA -0.239 4.090 4.340 -0.019 0.000 0.213 227 L C 2.488 179.342 176.870 -0.028 0.000 1.072 227 L CA 1.736 56.592 54.840 0.026 0.000 0.755 227 L CB -0.547 41.623 42.059 0.184 0.000 0.889 227 L HN 0.211 nan 8.230 nan 0.000 0.432 228 K N 0.042 120.326 120.400 -0.193 0.000 2.160 228 K HA -0.182 4.127 4.320 -0.019 0.000 0.206 228 K C 2.042 178.493 176.600 -0.248 0.000 1.047 228 K CA 1.170 57.209 56.287 -0.413 0.000 0.930 228 K CB -0.258 31.866 32.500 -0.627 0.000 0.720 228 K HN 0.298 nan 8.250 nan 0.000 0.450 229 L N 0.557 121.670 121.223 -0.182 0.000 2.201 229 L HA -0.076 4.252 4.340 -0.019 0.000 0.212 229 L C 1.226 178.021 176.870 -0.126 0.000 1.105 229 L CA 0.345 55.096 54.840 -0.149 0.000 0.775 229 L CB -0.252 41.725 42.059 -0.137 0.000 0.913 229 L HN 0.246 nan 8.230 nan 0.000 0.440 230 M N -0.057 119.477 119.600 -0.110 0.000 2.232 230 M HA 0.071 4.539 4.480 -0.019 0.000 0.321 230 M C 0.437 176.675 176.300 -0.104 0.000 1.101 230 M CA 0.299 55.536 55.300 -0.106 0.000 1.181 230 M CB 0.424 32.967 32.600 -0.095 0.000 1.432 230 M HN -0.052 nan 8.290 nan 0.000 0.457 231 K N 1.347 121.672 120.400 -0.125 0.000 2.380 231 K HA -0.001 4.307 4.320 -0.019 0.000 0.267 231 K C 0.705 177.240 176.600 -0.109 0.000 0.990 231 K CA 0.117 56.331 56.287 -0.122 0.000 0.946 231 K CB 0.500 32.907 32.500 -0.155 0.000 0.937 231 K HN 0.520 nan 8.250 nan 0.000 0.491 232 K N 0.465 120.822 120.400 -0.072 0.000 2.283 232 K HA -0.104 4.204 4.320 -0.019 0.000 0.202 232 K C 1.552 178.104 176.600 -0.080 0.000 1.048 232 K CA 1.577 57.845 56.287 -0.032 0.000 0.948 232 K CB -0.085 32.416 32.500 0.002 0.000 0.742 232 K HN 0.699 nan 8.250 nan 0.000 0.458 233 T N -2.076 112.382 114.554 -0.159 0.000 3.069 233 T HA 0.360 4.699 4.350 -0.019 0.000 0.252 233 T C 0.679 174.998 174.700 -0.636 0.000 1.053 233 T CA -0.440 61.462 62.100 -0.331 0.000 0.964 233 T CB 0.255 68.996 68.868 -0.210 0.000 1.005 233 T HN 0.114 nan 8.240 nan 0.000 0.532 234 A N 1.222 123.775 122.820 -0.445 0.000 2.313 234 A HA 0.727 5.036 4.320 -0.019 0.000 0.261 234 A C -0.105 177.183 177.584 -0.493 0.000 1.090 234 A CA -0.642 51.085 52.037 -0.516 0.000 0.807 234 A CB 0.198 18.996 19.000 -0.335 0.000 1.055 234 A HN 0.581 nan 8.150 nan 0.000 0.492 235 I N 0.357 120.611 120.570 -0.527 0.000 2.545 235 I HA 0.313 4.471 4.170 -0.019 0.000 0.292 235 I C -1.138 174.873 176.117 -0.176 0.000 1.040 235 I CA -0.644 60.465 61.300 -0.317 0.000 1.068 235 I CB 1.959 39.798 38.000 -0.269 0.000 1.251 235 I HN 0.558 nan 8.210 nan 0.000 0.424 236 L N 7.807 128.959 121.223 -0.118 0.000 2.296 236 L HA 0.583 4.911 4.340 -0.019 0.000 0.286 236 L C -1.053 175.765 176.870 -0.088 0.000 1.023 236 L CA -0.192 54.591 54.840 -0.096 0.000 0.812 236 L CB 1.009 43.011 42.059 -0.095 0.000 1.223 236 L HN 0.291 nan 8.230 nan 0.000 0.421 237 I N 4.560 125.074 120.570 -0.092 0.000 2.406 237 I HA 0.396 4.555 4.170 -0.019 0.000 0.290 237 I C -0.578 175.458 176.117 -0.135 0.000 0.999 237 I CA -0.521 60.710 61.300 -0.115 0.000 1.124 237 I CB 1.390 39.312 38.000 -0.130 0.000 1.289 237 I HN 0.614 nan 8.210 nan 0.000 0.441 238 N N 6.463 125.062 118.700 -0.169 0.000 2.531 238 N HA 0.413 5.142 4.740 -0.019 0.000 0.268 238 N C -0.136 175.237 175.510 -0.228 0.000 1.023 238 N CA -0.477 52.454 53.050 -0.199 0.000 0.896 238 N CB 0.905 39.246 38.487 -0.242 0.000 1.233 238 N HN 0.497 nan 8.380 nan 0.000 0.512 239 I N 0.984 121.444 120.570 -0.183 0.000 4.009 239 I HA 0.557 4.716 4.170 -0.019 0.000 0.331 239 I C 1.079 177.093 176.117 -0.172 0.000 1.462 239 I CA -0.438 60.755 61.300 -0.177 0.000 1.117 239 I CB 0.174 38.105 38.000 -0.115 0.000 1.091 239 I HN 0.309 nan 8.210 nan 0.000 0.410 240 A N 0.924 123.637 122.820 -0.178 0.000 1.991 240 A HA 0.535 4.843 4.320 -0.019 0.000 0.217 240 A C 0.965 178.440 177.584 -0.181 0.000 1.487 240 A CA 0.683 52.630 52.037 -0.150 0.000 0.603 240 A CB 0.186 19.112 19.000 -0.124 0.000 1.112 240 A HN 0.279 nan 8.150 nan 0.000 0.492 241 R N -2.374 118.012 120.500 -0.191 0.000 2.604 241 R HA 0.348 4.676 4.340 -0.019 0.000 0.270 241 R C 0.897 177.070 176.300 -0.212 0.000 1.052 241 R CA 0.158 56.146 56.100 -0.187 0.000 0.902 241 R CB 1.150 31.390 30.300 -0.100 0.000 1.233 241 R HN 0.472 nan 8.270 nan 0.000 0.455 242 G N 1.713 110.374 108.800 -0.232 0.000 2.440 242 G HA2 -0.268 3.680 3.960 -0.019 0.000 0.218 242 G HA3 -0.268 3.680 3.960 -0.019 0.000 0.218 242 G C 0.882 175.674 174.900 -0.180 0.000 1.154 242 G CA 0.647 45.599 45.100 -0.246 0.000 0.767 242 G HN 0.451 nan 8.290 nan 0.000 0.552 243 K N 0.029 120.366 120.400 -0.104 0.000 2.515 243 K HA 0.073 4.382 4.320 -0.019 0.000 0.196 243 K C 2.057 178.539 176.600 -0.197 0.000 1.038 243 K CA 0.135 56.356 56.287 -0.110 0.000 0.967 243 K CB 0.110 32.642 32.500 0.052 0.000 0.780 243 K HN 0.254 nan 8.250 nan 0.000 0.483 244 V N 0.756 120.580 119.914 -0.151 0.000 3.217 244 V HA -0.043 4.066 4.120 -0.019 0.000 0.264 244 V C 0.662 176.649 176.094 -0.178 0.000 1.135 244 V CA 0.712 62.933 62.300 -0.130 0.000 1.142 244 V CB 0.078 31.841 31.823 -0.100 0.000 0.754 244 V HN -0.059 nan 8.190 nan 0.000 0.484 245 V N 0.004 119.770 119.914 -0.248 0.000 2.769 245 V HA 0.395 4.504 4.120 -0.019 0.000 0.312 245 V C -0.675 175.090 176.094 -0.548 0.000 1.061 245 V CA -0.830 61.281 62.300 -0.315 0.000 0.931 245 V CB 2.206 33.882 31.823 -0.245 0.000 1.010 245 V HN 0.227 nan 8.190 nan 0.000 0.433 246 D N 2.305 122.301 120.400 -0.672 0.000 2.494 246 D HA 0.182 4.810 4.640 -0.019 0.000 0.217 246 D C 1.310 177.408 176.300 -0.337 0.000 1.153 246 D CA 0.093 53.579 54.000 -0.858 0.000 0.954 246 D CB 1.101 41.471 40.800 -0.717 0.000 1.034 246 D HN 0.583 nan 8.370 nan 0.000 0.518 247 T N 2.673 117.088 114.554 -0.232 0.000 2.653 247 T HA -0.284 4.054 4.350 -0.019 0.000 0.267 247 T C 1.478 176.150 174.700 -0.046 0.000 1.037 247 T CA 1.946 63.993 62.100 -0.088 0.000 1.159 247 T CB -0.339 68.523 68.868 -0.011 0.000 0.859 247 T HN 0.562 nan 8.240 nan 0.000 0.449 248 N N 0.938 119.617 118.700 -0.034 0.000 2.223 248 N HA 0.024 4.753 4.740 -0.019 0.000 0.185 248 N C 2.118 177.602 175.510 -0.043 0.000 1.016 248 N CA 0.816 53.854 53.050 -0.020 0.000 0.863 248 N CB -0.185 38.309 38.487 0.012 0.000 0.983 248 N HN 0.420 nan 8.380 nan 0.000 0.429 249 A N 0.863 123.655 122.820 -0.047 0.000 1.930 249 A HA -0.012 4.296 4.320 -0.019 0.000 0.215 249 A C 2.076 179.633 177.584 -0.045 0.000 1.176 249 A CA 0.619 52.651 52.037 -0.009 0.000 0.632 249 A CB -0.461 18.555 19.000 0.028 0.000 0.819 249 A HN 0.219 nan 8.150 nan 0.000 0.445 250 L N 0.118 121.303 121.223 -0.063 0.000 2.046 250 L HA -0.095 4.234 4.340 -0.019 0.000 0.208 250 L C 2.329 179.138 176.870 -0.102 0.000 1.077 250 L CA 1.851 56.651 54.840 -0.067 0.000 0.747 250 L CB -0.618 41.403 42.059 -0.063 0.000 0.896 250 L HN 0.143 nan 8.230 nan 0.000 0.432 251 V N 0.269 120.129 119.914 -0.090 0.000 2.287 251 V HA -0.367 3.741 4.120 -0.019 0.000 0.248 251 V C 2.671 178.649 176.094 -0.193 0.000 1.053 251 V CA 2.349 64.588 62.300 -0.102 0.000 1.027 251 V CB -0.838 30.941 31.823 -0.075 0.000 0.646 251 V HN 0.596 nan 8.190 nan 0.000 0.447 252 K N 0.538 120.783 120.400 -0.257 0.000 2.002 252 K HA -0.161 4.148 4.320 -0.019 0.000 0.209 252 K C 2.185 178.328 176.600 -0.762 0.000 1.048 252 K CA 1.637 57.654 56.287 -0.450 0.000 0.930 252 K CB -0.468 31.766 32.500 -0.444 0.000 0.714 252 K HN 0.376 nan 8.250 nan 0.000 0.438 253 A N 1.180 123.550 122.820 -0.750 0.000 2.032 253 A HA -0.137 4.171 4.320 -0.019 0.000 0.221 253 A C 2.063 179.413 177.584 -0.390 0.000 1.165 253 A CA 1.458 53.090 52.037 -0.676 0.000 0.645 253 A CB -0.533 18.489 19.000 0.037 0.000 0.807 253 A HN 0.362 nan 8.150 nan 0.000 0.453 254 L N -1.267 119.789 121.223 -0.278 0.000 2.071 254 L HA -0.098 4.230 4.340 -0.019 0.000 0.201 254 L C 2.581 179.335 176.870 -0.192 0.000 1.076 254 L CA 1.443 56.180 54.840 -0.171 0.000 0.755 254 L CB -0.477 41.518 42.059 -0.107 0.000 0.915 254 L HN 0.267 nan 8.230 nan 0.000 0.445 255 K N 0.045 120.312 120.400 -0.221 0.000 2.002 255 K HA -0.237 4.071 4.320 -0.019 0.000 0.209 255 K C 2.075 178.535 176.600 -0.233 0.000 1.048 255 K CA 1.615 57.786 56.287 -0.192 0.000 0.930 255 K CB -0.175 32.216 32.500 -0.181 0.000 0.714 255 K HN 0.044 nan 8.250 nan 0.000 0.438 256 E N -0.064 119.902 120.200 -0.390 0.000 2.118 256 E HA -0.147 4.192 4.350 -0.019 0.000 0.195 256 E C 0.825 177.260 176.600 -0.274 0.000 0.992 256 E CA 1.518 57.664 56.400 -0.422 0.000 0.804 256 E CB -0.141 29.001 29.700 -0.931 0.000 0.741 256 E HN 0.496 nan 8.360 nan 0.000 0.458 257 G N -1.389 107.242 108.800 -0.283 0.000 2.140 257 G HA2 -0.177 3.771 3.960 -0.019 0.000 0.211 257 G HA3 -0.177 3.771 3.960 -0.019 0.000 0.211 257 G C 0.437 175.379 174.900 0.071 0.000 1.013 257 G CA 0.191 45.240 45.100 -0.084 0.000 0.705 257 G HN 0.150 nan 8.290 nan 0.000 0.508 258 W N 0.068 121.338 121.300 -0.051 0.000 2.402 258 W HA 0.306 4.954 4.660 -0.020 0.000 0.286 258 W C 1.806 178.275 176.519 -0.082 0.000 1.221 258 W CA 1.169 58.477 57.345 -0.062 0.000 1.257 258 W CB -0.450 28.973 29.460 -0.063 0.000 1.120 258 W HN 0.656 nan 8.180 nan 0.000 0.551 259 I N -4.517 116.122 120.570 0.115 0.000 3.145 259 I HA 0.741 4.900 4.170 -0.019 0.000 0.313 259 I C 0.948 177.037 176.117 -0.047 0.000 1.122 259 I CA -0.673 60.623 61.300 -0.008 0.000 0.987 259 I CB 1.501 39.481 38.000 -0.032 0.000 1.236 259 I HN -0.291 nan 8.210 nan 0.000 0.453 260 A N 2.159 124.910 122.820 -0.116 0.000 1.975 260 A HA 0.665 4.974 4.320 -0.019 0.000 0.215 260 A C 1.045 178.614 177.584 -0.025 0.000 1.170 260 A CA 0.970 52.969 52.037 -0.062 0.000 0.656 260 A CB -0.557 18.345 19.000 -0.164 0.000 0.821 260 A HN 1.288 nan 8.150 nan 0.000 0.449 261 G N -3.051 105.705 108.800 -0.073 0.000 2.451 261 G HA2 0.637 4.585 3.960 -0.019 0.000 0.292 261 G HA3 0.637 4.585 3.960 -0.019 0.000 0.292 261 G C -1.434 173.433 174.900 -0.055 0.000 1.427 261 G CA 0.087 45.165 45.100 -0.037 0.000 0.792 261 G HN 1.206 nan 8.290 nan 0.000 0.498 262 A N -1.062 121.739 122.820 -0.033 0.000 2.488 262 A HA 0.894 5.203 4.320 -0.019 0.000 0.298 262 A C -0.134 177.431 177.584 -0.032 0.000 1.044 262 A CA 0.032 52.042 52.037 -0.043 0.000 0.693 262 A CB 1.884 20.857 19.000 -0.046 0.000 1.272 262 A HN 2.111 nan 8.150 nan 0.000 0.402 263 G N 1.339 110.106 108.800 -0.055 0.000 2.468 263 G HA2 0.572 4.520 3.960 -0.019 0.000 0.315 263 G HA3 0.572 4.520 3.960 -0.019 0.000 0.315 263 G C -0.798 174.039 174.900 -0.105 0.000 1.203 263 G CA -0.346 44.720 45.100 -0.057 0.000 0.962 263 G HN 0.650 nan 8.290 nan 0.000 0.476 264 L N 2.130 123.288 121.223 -0.107 0.000 2.313 264 L HA 0.412 4.740 4.340 -0.019 0.000 0.283 264 L C 0.437 177.115 176.870 -0.321 0.000 1.013 264 L CA -0.772 53.896 54.840 -0.287 0.000 0.816 264 L CB 2.258 44.070 42.059 -0.412 0.000 1.236 264 L HN 0.542 nan 8.230 nan 0.000 0.419 265 D N 1.602 121.778 120.400 -0.374 0.000 2.388 265 D HA 0.065 4.694 4.640 -0.019 0.000 0.208 265 D C 0.020 176.066 176.300 -0.422 0.000 1.035 265 D CA 0.336 54.183 54.000 -0.255 0.000 0.875 265 D CB 0.870 41.572 40.800 -0.163 0.000 0.984 265 D HN 0.240 nan 8.370 nan 0.000 0.508 266 V N -1.725 117.747 119.914 -0.736 0.000 2.823 266 V HA 0.723 4.831 4.120 -0.019 0.000 0.312 266 V C -0.742 174.739 176.094 -1.022 0.000 1.072 266 V CA -0.988 60.868 62.300 -0.741 0.000 0.937 266 V CB 1.436 32.872 31.823 -0.646 0.000 1.013 266 V HN -0.108 nan 8.190 nan 0.000 0.430 267 F N 0.205 120.019 119.950 -0.228 0.000 2.664 267 F HA 0.581 5.096 4.527 -0.020 0.000 0.329 267 F C 1.399 177.027 175.800 -0.287 0.000 1.090 267 F CA -0.864 56.921 58.000 -0.358 0.000 0.978 267 F CB 1.822 40.485 39.000 -0.562 0.000 1.378 267 F HN 0.558 nan 8.300 nan 0.000 0.495 268 E N -0.175 119.925 120.200 -0.166 0.000 2.208 268 E HA -0.054 4.284 4.350 -0.019 0.000 0.193 268 E C -0.450 176.196 176.600 0.076 0.000 0.988 268 E CA 0.979 57.360 56.400 -0.032 0.000 0.828 268 E CB 0.184 29.886 29.700 0.002 0.000 0.763 268 E HN 0.487 nan 8.360 nan 0.000 0.478 269 E N 0.467 120.741 120.200 0.124 0.000 2.256 269 E HA 0.297 4.636 4.350 -0.019 0.000 0.268 269 E C -1.047 175.735 176.600 0.304 0.000 0.877 269 E CA -0.262 56.291 56.400 0.254 0.000 0.757 269 E CB 2.001 31.921 29.700 0.367 0.000 1.183 269 E HN -0.002 nan 8.360 nan 0.000 0.418 270 E N 3.082 123.427 120.200 0.241 0.000 2.263 270 E HA 0.286 4.624 4.350 -0.019 0.000 0.268 270 E C -2.249 174.464 176.600 0.187 0.000 0.884 270 E CA -1.779 54.772 56.400 0.252 0.000 0.766 270 E CB 1.726 31.588 29.700 0.270 0.000 1.196 270 E HN 0.383 nan 8.360 nan 0.000 0.416 271 P HA 0.007 nan 4.420 nan 0.000 0.269 271 P C -1.266 176.183 177.300 0.248 0.000 1.217 271 P CA -0.034 63.185 63.100 0.199 0.000 0.783 271 P CB 0.655 32.442 31.700 0.145 0.000 0.898 272 Y N 0.682 121.019 120.300 0.061 0.000 2.462 272 Y HA 0.509 5.047 4.550 -0.020 0.000 0.346 272 Y C -1.533 174.390 175.900 0.038 0.000 0.976 272 Y CA -1.157 56.936 58.100 -0.012 0.000 1.044 272 Y CB 1.846 40.194 38.460 -0.188 0.000 1.230 272 Y HN 0.432 nan 8.280 nan 0.000 0.455 273 Y N 5.976 125.735 120.300 -0.903 0.000 2.396 273 Y HA 0.465 5.004 4.550 -0.019 0.000 0.332 273 Y C -1.616 173.429 175.900 -1.426 0.000 1.034 273 Y CA -0.817 56.723 58.100 -0.933 0.000 1.057 273 Y CB 1.267 39.475 38.460 -0.420 0.000 1.220 273 Y HN 0.692 nan 8.280 nan 0.000 0.440 274 N N 5.595 122.830 118.700 -2.442 0.000 2.621 274 N HA 0.062 4.790 4.740 -0.019 0.000 0.271 274 N C 0.477 175.183 175.510 -1.340 0.000 1.181 274 N CA -0.145 52.013 53.050 -1.486 0.000 0.805 274 N CB 1.018 38.921 38.487 -0.973 0.000 1.351 274 N HN 1.023 nan 8.380 nan 0.000 0.539 275 E N 2.384 122.054 120.200 -0.884 0.000 2.108 275 E HA -0.247 4.091 4.350 -0.019 0.000 0.203 275 E C 0.396 176.839 176.600 -0.262 0.000 1.022 275 E CA 1.481 57.620 56.400 -0.435 0.000 0.823 275 E CB 0.337 29.979 29.700 -0.097 0.000 0.744 275 E HN 0.591 nan 8.360 nan 0.000 0.456 276 E N 0.405 120.470 120.200 -0.225 0.000 2.058 276 E HA -0.187 4.152 4.350 -0.019 0.000 0.194 276 E C 2.219 178.766 176.600 -0.087 0.000 0.997 276 E CA 0.876 57.199 56.400 -0.128 0.000 0.801 276 E CB -0.425 29.209 29.700 -0.110 0.000 0.746 276 E HN 0.253 nan 8.360 nan 0.000 0.450 277 L N 0.296 121.459 121.223 -0.099 0.000 1.973 277 L HA -0.104 4.224 4.340 -0.019 0.000 0.208 277 L C 2.103 179.089 176.870 0.192 0.000 1.073 277 L CA 1.517 56.391 54.840 0.058 0.000 0.746 277 L CB -0.893 41.254 42.059 0.146 0.000 0.891 277 L HN -0.015 nan 8.230 nan 0.000 0.433 278 F N 0.486 120.339 119.950 -0.161 0.000 2.440 278 F HA -0.203 4.313 4.527 -0.018 0.000 0.297 278 F C 2.102 177.842 175.800 -0.101 0.000 1.077 278 F CA 0.918 58.822 58.000 -0.159 0.000 1.462 278 F CB -1.256 37.564 39.000 -0.299 0.000 1.101 278 F HN 0.264 nan 8.300 nan 0.000 0.584 279 K N -0.218 120.237 120.400 0.092 0.000 2.372 279 K HA 0.209 4.517 4.320 -0.019 0.000 0.200 279 K C 0.266 176.874 176.600 0.013 0.000 1.022 279 K CA -0.021 56.288 56.287 0.036 0.000 1.125 279 K CB 0.353 32.857 32.500 0.006 0.000 0.855 279 K HN 0.153 nan 8.250 nan 0.000 0.524 280 L N 1.128 122.366 121.223 0.025 0.000 2.312 280 L HA 0.170 4.499 4.340 -0.019 0.000 0.281 280 L C 0.635 177.510 176.870 0.009 0.000 1.070 280 L CA -0.393 54.450 54.840 0.005 0.000 0.805 280 L CB 1.064 43.127 42.059 0.008 0.000 1.174 280 L HN 0.009 nan 8.230 nan 0.000 0.434 281 D N 0.874 121.271 120.400 -0.005 0.000 2.339 281 D HA -0.031 4.598 4.640 -0.019 0.000 0.217 281 D C 0.591 176.919 176.300 0.047 0.000 1.050 281 D CA 0.461 54.466 54.000 0.008 0.000 0.856 281 D CB 0.282 41.063 40.800 -0.033 0.000 0.922 281 D HN 0.553 nan 8.370 nan 0.000 0.518 282 N N 0.275 118.998 118.700 0.038 0.000 2.380 282 N HA 0.045 4.773 4.740 -0.019 0.000 0.255 282 N C -0.566 174.963 175.510 0.032 0.000 1.158 282 N CA -0.166 52.917 53.050 0.056 0.000 0.878 282 N CB 0.616 39.133 38.487 0.049 0.000 1.138 282 N HN -0.204 nan 8.380 nan 0.000 0.509 283 V N 0.009 119.943 119.914 0.034 0.000 2.623 283 V HA 0.433 4.542 4.120 -0.019 0.000 0.304 283 V C -0.462 175.648 176.094 0.028 0.000 1.054 283 V CA -0.943 61.378 62.300 0.034 0.000 0.882 283 V CB 2.167 34.026 31.823 0.060 0.000 1.002 283 V HN -0.092 nan 8.190 nan 0.000 0.424 284 V N 6.175 126.101 119.914 0.021 0.000 2.459 284 V HA 0.600 4.708 4.120 -0.019 0.000 0.295 284 V C -0.374 175.737 176.094 0.028 0.000 1.029 284 V CA -0.428 61.879 62.300 0.011 0.000 0.874 284 V CB 1.700 33.525 31.823 0.003 0.000 0.985 284 V HN 0.707 nan 8.190 nan 0.000 0.438 285 L N 4.352 125.588 121.223 0.020 0.000 2.362 285 L HA 0.912 5.240 4.340 -0.019 0.000 0.271 285 L C -0.145 176.766 176.870 0.069 0.000 1.002 285 L CA -0.532 54.364 54.840 0.094 0.000 0.818 285 L CB 2.418 44.490 42.059 0.023 0.000 1.298 285 L HN 0.727 nan 8.230 nan 0.000 0.420 286 T N -2.028 112.607 114.554 0.137 0.000 2.916 286 T HA 0.434 4.772 4.350 -0.019 0.000 0.298 286 T C -2.684 172.135 174.700 0.198 0.000 1.031 286 T CA -1.918 60.245 62.100 0.106 0.000 0.993 286 T CB 2.075 70.975 68.868 0.054 0.000 1.045 286 T HN 0.448 nan 8.240 nan 0.000 0.454 287 P HA 0.049 nan 4.420 nan 0.000 0.246 287 P C 0.168 177.625 177.300 0.261 0.000 1.675 287 P CA 0.419 63.648 63.100 0.215 0.000 0.908 287 P CB -1.387 30.394 31.700 0.135 0.000 1.890 288 H N 1.142 120.282 119.070 0.117 0.000 2.702 288 H HA -0.135 4.409 4.556 -0.020 0.000 0.328 288 H C 0.387 175.731 175.328 0.026 0.000 1.111 288 H CA -0.156 55.924 56.048 0.053 0.000 1.109 288 H CB -0.812 28.995 29.762 0.074 0.000 1.606 288 H HN 0.451 nan 8.280 nan 0.000 0.399 289 I N -0.941 119.732 120.570 0.172 0.000 3.877 289 I HA 0.353 4.512 4.170 -0.019 0.000 0.332 289 I C 1.743 177.889 176.117 0.048 0.000 1.525 289 I CA 0.192 61.535 61.300 0.073 0.000 1.146 289 I CB 0.222 38.244 38.000 0.037 0.000 1.137 289 I HN 0.376 nan 8.210 nan 0.000 0.424 290 G N 2.496 111.351 108.800 0.093 0.000 2.574 290 G HA2 -0.348 3.600 3.960 -0.019 0.000 0.220 290 G HA3 -0.348 3.600 3.960 -0.019 0.000 0.220 290 G C 1.426 176.326 174.900 -0.000 0.000 1.173 290 G CA 1.493 46.616 45.100 0.039 0.000 0.772 290 G HN 0.633 nan 8.290 nan 0.000 0.585 291 S N -0.255 115.436 115.700 -0.014 0.000 2.597 291 S HA 0.597 5.055 4.470 -0.019 0.000 0.224 291 S C 1.126 175.685 174.600 -0.067 0.000 0.955 291 S CA 0.457 58.626 58.200 -0.051 0.000 0.933 291 S CB 0.653 63.803 63.200 -0.084 0.000 0.788 291 S HN 0.636 nan 8.310 nan 0.000 0.488 292 A N 2.433 125.214 122.820 -0.065 0.000 3.030 292 A HA 0.542 4.850 4.320 -0.019 0.000 0.273 292 A C 0.609 178.083 177.584 -0.183 0.000 1.841 292 A CA -0.202 51.773 52.037 -0.104 0.000 1.479 292 A CB -0.996 17.953 19.000 -0.084 0.000 1.048 292 A HN 0.672 nan 8.150 nan 0.000 0.612 293 S N 0.022 115.614 115.700 -0.180 0.000 2.536 293 S HA 0.625 5.083 4.470 -0.019 0.000 0.287 293 S C 0.429 174.911 174.600 -0.197 0.000 1.101 293 S CA -0.621 57.436 58.200 -0.237 0.000 0.950 293 S CB 0.557 63.702 63.200 -0.091 0.000 1.056 293 S HN 0.227 nan 8.310 nan 0.000 0.481 294 F N 2.833 122.798 119.950 0.025 0.000 2.063 294 F HA -0.014 4.501 4.527 -0.021 0.000 0.298 294 F C 2.726 178.542 175.800 0.027 0.000 1.105 294 F CA 2.214 60.231 58.000 0.028 0.000 1.215 294 F CB -1.211 37.803 39.000 0.023 0.000 0.972 294 F HN 0.817 nan 8.300 nan 0.000 0.483 295 G N -0.922 107.997 108.800 0.198 0.000 2.422 295 G HA2 -0.122 3.826 3.960 -0.019 0.000 0.218 295 G HA3 -0.122 3.826 3.960 -0.019 0.000 0.218 295 G C 1.824 176.765 174.900 0.068 0.000 1.146 295 G CA 1.006 46.176 45.100 0.116 0.000 0.769 295 G HN 0.544 nan 8.290 nan 0.000 0.547 296 A N 1.129 123.969 122.820 0.034 0.000 1.825 296 A HA 0.010 4.318 4.320 -0.019 0.000 0.214 296 A C 2.450 180.035 177.584 0.002 0.000 1.206 296 A CA 1.525 53.560 52.037 -0.004 0.000 0.609 296 A CB -0.437 18.540 19.000 -0.039 0.000 0.851 296 A HN 0.194 nan 8.150 nan 0.000 0.445 297 R N -0.194 120.320 120.500 0.022 0.000 2.211 297 R HA -0.159 4.169 4.340 -0.019 0.000 0.240 297 R C 1.837 178.247 176.300 0.183 0.000 1.144 297 R CA 1.573 57.741 56.100 0.114 0.000 0.992 297 R CB -0.593 29.793 30.300 0.143 0.000 0.869 297 R HN 0.714 nan 8.270 nan 0.000 0.462 298 E N -0.162 120.114 120.200 0.127 0.000 2.021 298 E HA -0.039 4.300 4.350 -0.019 0.000 0.189 298 E C 2.059 178.720 176.600 0.101 0.000 0.980 298 E CA 1.448 57.921 56.400 0.121 0.000 0.803 298 E CB -0.591 29.177 29.700 0.112 0.000 0.766 298 E HN 0.308 nan 8.360 nan 0.000 0.449 299 G N 0.300 109.141 108.800 0.070 0.000 2.418 299 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.217 299 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.217 299 G C 1.618 176.546 174.900 0.048 0.000 1.158 299 G CA 1.100 46.229 45.100 0.049 0.000 0.771 299 G HN 0.212 nan 8.290 nan 0.000 0.545 300 M N 0.800 120.413 119.600 0.022 0.000 2.108 300 M HA -0.055 4.413 4.480 -0.019 0.000 0.261 300 M C 3.025 179.429 176.300 0.173 0.000 1.066 300 M CA 1.468 56.749 55.300 -0.030 0.000 1.107 300 M CB -0.213 32.180 32.600 -0.345 0.000 1.356 300 M HN 0.325 nan 8.290 nan 0.000 0.406 301 A N 0.282 123.291 122.820 0.314 0.000 1.902 301 A HA -0.187 4.122 4.320 -0.019 0.000 0.217 301 A C 1.911 179.574 177.584 0.132 0.000 1.181 301 A CA 1.778 53.984 52.037 0.281 0.000 0.623 301 A CB -0.703 18.404 19.000 0.179 0.000 0.818 301 A HN 0.564 nan 8.150 nan 0.000 0.443 302 E N -0.852 119.406 120.200 0.097 0.000 2.204 302 E HA -0.140 4.198 4.350 -0.019 0.000 0.194 302 E C 1.849 178.485 176.600 0.060 0.000 0.989 302 E CA 0.972 57.410 56.400 0.064 0.000 0.824 302 E CB -0.185 29.547 29.700 0.055 0.000 0.756 302 E HN 0.507 nan 8.360 nan 0.000 0.477 303 L N 0.545 121.807 121.223 0.065 0.000 2.095 303 L HA -0.097 4.231 4.340 -0.019 0.000 0.204 303 L C 2.200 179.106 176.870 0.059 0.000 1.080 303 L CA 1.119 55.991 54.840 0.054 0.000 0.759 303 L CB -0.288 41.795 42.059 0.040 0.000 0.914 303 L HN -0.093 nan 8.230 nan 0.000 0.439 304 V N 0.286 120.249 119.914 0.082 0.000 2.231 304 V HA -0.383 3.725 4.120 -0.019 0.000 0.248 304 V C 2.796 178.900 176.094 0.018 0.000 1.054 304 V CA 2.013 64.355 62.300 0.070 0.000 1.015 304 V CB -1.263 30.630 31.823 0.117 0.000 0.638 304 V HN 0.621 nan 8.190 nan 0.000 0.444 305 A N -0.935 121.890 122.820 0.007 0.000 1.883 305 A HA -0.248 4.060 4.320 -0.019 0.000 0.217 305 A C 2.289 179.887 177.584 0.022 0.000 1.186 305 A CA 1.940 53.963 52.037 -0.024 0.000 0.624 305 A CB -0.554 18.442 19.000 -0.007 0.000 0.822 305 A HN 0.408 nan 8.150 nan 0.000 0.444 306 K N 0.072 120.500 120.400 0.046 0.000 2.074 306 K HA -0.167 4.141 4.320 -0.019 0.000 0.209 306 K C 1.777 178.428 176.600 0.086 0.000 1.048 306 K CA 1.575 57.902 56.287 0.066 0.000 0.926 306 K CB -0.519 32.017 32.500 0.059 0.000 0.713 306 K HN 0.531 nan 8.250 nan 0.000 0.444 307 N N 0.764 119.508 118.700 0.074 0.000 2.106 307 N HA -0.090 4.638 4.740 -0.019 0.000 0.188 307 N C 2.055 177.647 175.510 0.135 0.000 1.029 307 N CA 0.857 53.960 53.050 0.089 0.000 0.848 307 N CB -0.197 38.322 38.487 0.054 0.000 1.007 307 N HN 0.151 nan 8.380 nan 0.000 0.423 308 L N 0.885 122.167 121.223 0.097 0.000 2.056 308 L HA -0.086 4.243 4.340 -0.019 0.000 0.207 308 L C 1.936 179.034 176.870 0.380 0.000 1.078 308 L CA 0.667 55.607 54.840 0.167 0.000 0.749 308 L CB -0.307 41.631 42.059 -0.202 0.000 0.901 308 L HN 0.107 nan 8.230 nan 0.000 0.433 309 I N 0.106 120.833 120.570 0.262 0.000 2.614 309 I HA -0.155 4.004 4.170 -0.019 0.000 0.258 309 I C 2.567 178.838 176.117 0.256 0.000 1.189 309 I CA 1.212 62.699 61.300 0.311 0.000 1.462 309 I CB -1.499 36.618 38.000 0.194 0.000 1.092 309 I HN 0.155 nan 8.210 nan 0.000 0.442 310 A N -0.102 122.858 122.820 0.234 0.000 1.984 310 A HA -0.095 4.214 4.320 -0.019 0.000 0.214 310 A C 2.138 179.863 177.584 0.234 0.000 1.173 310 A CA 0.211 52.363 52.037 0.192 0.000 0.673 310 A CB -0.668 18.427 19.000 0.157 0.000 0.830 310 A HN 0.278 nan 8.150 nan 0.000 0.453 311 F N 1.273 121.295 119.950 0.121 0.000 2.102 311 F HA -0.107 4.409 4.527 -0.019 0.000 0.298 311 F C 2.112 178.001 175.800 0.149 0.000 1.105 311 F CA 1.987 60.012 58.000 0.041 0.000 1.239 311 F CB -0.208 38.787 39.000 -0.008 0.000 0.991 311 F HN 0.224 nan 8.300 nan 0.000 0.474 312 K N 0.432 121.080 120.400 0.415 0.000 2.152 312 K HA -0.179 4.130 4.320 -0.019 0.000 0.206 312 K C 1.625 178.278 176.600 0.088 0.000 1.048 312 K CA 1.474 57.980 56.287 0.364 0.000 0.933 312 K CB -0.162 32.468 32.500 0.216 0.000 0.721 312 K HN 0.275 nan 8.250 nan 0.000 0.447 313 R N -0.286 120.259 120.500 0.075 0.000 2.363 313 R HA 0.084 4.413 4.340 -0.019 0.000 0.236 313 R C 0.428 176.718 176.300 -0.017 0.000 0.966 313 R CA 0.434 56.550 56.100 0.026 0.000 1.100 313 R CB 0.281 30.612 30.300 0.053 0.000 1.125 313 R HN 0.391 nan 8.270 nan 0.000 0.514 314 G N 2.046 110.788 108.800 -0.097 0.000 2.314 314 G HA2 -0.298 3.650 3.960 -0.019 0.000 0.292 314 G HA3 -0.298 3.650 3.960 -0.019 0.000 0.292 314 G C -0.497 174.381 174.900 -0.037 0.000 1.059 314 G CA 0.263 45.279 45.100 -0.140 0.000 0.982 314 G HN 0.456 nan 8.290 nan 0.000 0.505 315 E N -1.175 119.041 120.200 0.027 0.000 2.312 315 E HA 0.591 4.929 4.350 -0.019 0.000 0.267 315 E C -0.106 176.601 176.600 0.177 0.000 0.894 315 E CA -1.406 55.049 56.400 0.092 0.000 0.773 315 E CB 1.385 31.138 29.700 0.089 0.000 1.241 315 E HN 0.148 nan 8.360 nan 0.000 0.432 316 I N 2.503 123.181 120.570 0.179 0.000 2.587 316 I HA 0.092 4.250 4.170 -0.019 0.000 0.284 316 I C -2.202 174.031 176.117 0.193 0.000 1.134 316 I CA -1.564 59.877 61.300 0.234 0.000 1.410 316 I CB -0.575 37.521 38.000 0.160 0.000 1.392 316 I HN 0.201 nan 8.210 nan 0.000 0.545 317 P HA 0.028 nan 4.420 nan 0.000 0.262 317 P C -1.915 175.447 177.300 0.103 0.000 1.182 317 P CA -0.741 62.450 63.100 0.151 0.000 0.761 317 P CB 0.074 31.851 31.700 0.128 0.000 0.795 318 P HA -0.170 nan 4.420 nan 0.000 0.218 318 P C 0.444 177.774 177.300 0.050 0.000 1.150 318 P CA 1.793 64.931 63.100 0.063 0.000 0.841 318 P CB -0.146 31.589 31.700 0.059 0.000 0.784 319 T N -4.093 110.491 114.554 0.050 0.000 3.585 319 T HA 0.381 4.719 4.350 -0.019 0.000 0.252 319 T C -0.334 174.387 174.700 0.035 0.000 1.382 319 T CA -0.799 61.325 62.100 0.041 0.000 1.584 319 T CB -0.734 68.158 68.868 0.041 0.000 0.892 319 T HN -0.209 nan 8.240 nan 0.000 0.671 320 L N 2.765 124.004 121.223 0.026 0.000 2.385 320 L HA 0.382 4.711 4.340 -0.019 0.000 0.281 320 L C 1.274 178.114 176.870 -0.050 0.000 1.106 320 L CA 0.101 54.939 54.840 -0.003 0.000 0.856 320 L CB 0.388 42.448 42.059 0.002 0.000 1.186 320 L HN 0.304 nan 8.230 nan 0.000 0.453 321 V N 3.649 123.514 119.914 -0.082 0.000 2.343 321 V HA -0.181 3.927 4.120 -0.019 0.000 0.247 321 V C 0.630 176.589 176.094 -0.225 0.000 1.051 321 V CA 1.772 63.970 62.300 -0.170 0.000 1.036 321 V CB -0.899 30.730 31.823 -0.322 0.000 0.654 321 V HN 1.023 nan 8.190 nan 0.000 0.451 322 N N 0.214 118.779 118.700 -0.225 0.000 2.609 322 N HA 0.235 4.964 4.740 -0.019 0.000 0.234 322 N C 0.581 175.951 175.510 -0.234 0.000 1.001 322 N CA -0.457 52.456 53.050 -0.229 0.000 0.926 322 N CB 0.669 39.011 38.487 -0.241 0.000 1.130 322 N HN -0.034 nan 8.380 nan 0.000 0.510 323 R N 0.962 121.358 120.500 -0.173 0.000 2.189 323 R HA -0.088 4.241 4.340 -0.019 0.000 0.218 323 R C 1.193 177.394 176.300 -0.165 0.000 1.074 323 R CA 0.666 56.673 56.100 -0.154 0.000 0.991 323 R CB -0.087 30.158 30.300 -0.092 0.000 0.883 323 R HN 0.738 nan 8.270 nan 0.000 0.457 324 E N 0.638 120.745 120.200 -0.155 0.000 2.265 324 E HA -0.119 4.219 4.350 -0.019 0.000 0.196 324 E C 1.569 178.069 176.600 -0.167 0.000 0.996 324 E CA 0.560 56.879 56.400 -0.134 0.000 0.832 324 E CB 0.169 29.801 29.700 -0.114 0.000 0.756 324 E HN 0.009 nan 8.360 nan 0.000 0.491 325 V N 0.834 120.596 119.914 -0.254 0.000 3.306 325 V HA -0.116 3.992 4.120 -0.019 0.000 0.264 325 V C 1.832 177.718 176.094 -0.346 0.000 1.149 325 V CA 0.389 62.502 62.300 -0.311 0.000 1.143 325 V CB -0.238 31.327 31.823 -0.429 0.000 0.767 325 V HN 0.346 nan 8.190 nan 0.000 0.476 326 I N 0.569 120.943 120.570 -0.328 0.000 2.335 326 I HA -0.227 3.932 4.170 -0.019 0.000 0.251 326 I C 2.316 178.406 176.117 -0.045 0.000 1.129 326 I CA 1.755 62.950 61.300 -0.176 0.000 1.402 326 I CB -0.929 37.017 38.000 -0.089 0.000 1.069 326 I HN 0.454 nan 8.210 nan 0.000 0.424 327 K N 0.205 120.567 120.400 -0.064 0.000 2.098 327 K HA 0.015 4.324 4.320 -0.019 0.000 0.203 327 K C 1.792 178.381 176.600 -0.019 0.000 1.051 327 K CA 0.696 56.966 56.287 -0.029 0.000 0.957 327 K CB 0.040 32.518 32.500 -0.037 0.000 0.738 327 K HN 0.127 nan 8.250 nan 0.000 0.447 328 I N 1.288 121.834 120.570 -0.040 0.000 3.102 328 I HA -0.103 4.056 4.170 -0.019 0.000 0.278 328 I C 0.530 176.654 176.117 0.013 0.000 1.316 328 I CA 0.999 62.283 61.300 -0.026 0.000 1.425 328 I CB -1.477 36.490 38.000 -0.055 0.000 1.073 328 I HN 0.279 nan 8.210 nan 0.000 0.503 329 R N -0.064 120.464 120.500 0.047 0.000 4.162 329 R HA 0.107 4.435 4.340 -0.019 0.000 0.260 329 R C -0.972 175.431 176.300 0.172 0.000 0.964 329 R CA -0.598 55.559 56.100 0.095 0.000 1.072 329 R CB 0.968 31.336 30.300 0.113 0.000 1.259 329 R HN -0.101 nan 8.270 nan 0.000 0.593 330 K N 2.817 123.289 120.400 0.120 0.000 2.120 330 K HA 0.372 4.681 4.320 -0.019 0.000 0.245 330 K C -2.136 174.526 176.600 0.103 0.000 1.024 330 K CA -1.605 54.759 56.287 0.127 0.000 0.906 330 K CB 0.607 33.130 32.500 0.038 0.000 1.051 330 K HN 0.423 nan 8.250 nan 0.000 0.491 331 P HA 0.154 nan 4.420 nan 0.000 0.276 331 P C -0.303 176.604 177.300 -0.654 0.000 1.235 331 P CA 0.061 62.978 63.100 -0.305 0.000 0.772 331 P CB 0.965 32.624 31.700 -0.068 0.000 0.871 332 G N 1.620 109.567 108.800 -1.420 0.000 2.351 332 G HA2 0.241 4.189 3.960 -0.019 0.000 0.353 332 G HA3 0.241 4.189 3.960 -0.019 0.000 0.353 332 G C -1.610 172.741 174.900 -0.915 0.000 1.358 332 G CA -0.949 43.540 45.100 -1.020 0.000 0.995 332 G HN 0.253 nan 8.290 nan 0.000 0.611 333 F N 0.000 119.745 119.950 -0.341 0.000 2.286 333 F HA 0.000 4.515 4.527 -0.019 0.000 0.279 333 F CA 0.000 57.904 58.000 -0.160 0.000 1.383 333 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574